Name: (D-ARG1,D-PRO2,D-TRP7,9,LEU11)-SUBSTANCE P
SKU: 84676-91-5

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Basic Information

Molecular Structure:
CAS No.:	84676-91-5
Name:	(D-ARG1,D-PRO2,D-TRP7,9,LEU11)-SUBSTANCE P

Formula:	C₇₅H₁₀₈N₂₀O₁₃
Molecular Weight:	1497.79
Synonyms:	SubstanceP, 1-D-arginine-2-D-proline-7-D-tryptophan-9-D-tryptophan-11-L-leucinamide-;(D-Arg1,D-Pro2,D-Trp7,9,L-Leu11)-substance P (1-11);D-Proline2-spantide;[D-Arg1-D-Pro2-D-Trp7,9-Leu11]substance P;Aptlsp;
PSA:	548.21000
LogP:	7.06100

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Specification

The L-Leucinamide,D-arginyl-D-prolyl-L-lysyl-L-prolyl-L-glutaminyl-L-glutaminyl-D-tryptophyl-L-phenylalanyl-D-tryptophyl-L-leucyl- with CAS registry number of 84676-91-5 is also known as Substance P, arg(1)-pro(2)-trp(7),(9)-leunh(2)(11)-. The IUPAC name is (2S)-2-[[(2S)-1-[(2S)-6-Amino-2-[[(2R)-1-[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-5-amino-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]pentanediamide. In addition, the formula is C₇₅H₁₀₈N₂₀O₁₃ and the molecular weight is 1497.79. The storage temperature is -15 °C.

Physical properties about L-Leucinamide,D-arginyl-D-prolyl-L-lysyl-L-prolyl-L-glutaminyl-L-glutaminyl-D-tryptophyl-L-phenylalanyl-D-tryptophyl-L-leucyl- are: (1)XLogP3-AA 0.6; (2)H-Bond Donor: 17; (3)H-Bond Acceptor: 16; (4)Rotatable Bond Count: 43; (5)Tautomer Count: 998; (6)Exact Mass: 1496.840474; (7)MonoIsotopic Mass: 1496.840474; (8)Topological Polar Surface Area: 551; (9)Heavy Atom Count: 108; (10)Complexity: 3100; (11)Defined Atom StereoCenter Count: 11; (12)Covalently-Bonded Unit Count: 1.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: CC(C)CC(C(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C6CCCN6C(=O)C(CCCCN)NC(=O)C7CCCN7C(=O)C(CCCN=C(N)N)N
2. Isomeric SMILES: CC(C)C[C@@H](C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]6CCCN6C(=O)[C@H](CCCCN)NC(=O)[C@H]7CCCN7C(=O)[C@@H](CCCN=C(N)N)N
3. InChI: InChI=1S/C75H108N20O13/c1-42(2)35-55(64(80)98)89-67(101)56(36-43(3)4)90-69(103)59(39-46-41-85-51-23-11-9-20-48(46)51)93-68(102)57(37-44-17-6-5-7-18-44)91-70(104)58(38-45-40-84-50-22-10-8-19-47(45)50)92-66(100)52(27-29-62(78)96)86-65(99)53(28-30-63(79)97)87-71(105)61-26-16-34-95(61)74(108)54(24-12-13-31-76)88-72(106)60-25-15-33-94(60)73(107)49(77)21-14-32-83-75(81)82/h5-11,17-20,22-23,40-43,49,52-61,84-85H,12-16,21,24-39,76-77H2,1-4H3,(H2,78,96)(H2,79,97)(H2,80,98)(H,86,99)(H,87,105)(H,88,106)(H,89,101)(H,90,103)(H,91,104)(H,92,100)(H,93,102)(H4,81,82,83)/t49-,52+,53+,54+,55+,56+,57+,58-,59-,60-,61+/m1/s1
4. InChIKey: SAPCBHPQLCZCDV-QVBDNUAOSA-N