Name: N-[(3R)-1-(3,3-Dimethyl-2-oxobutyl)-2,3-dihydro-2-oxo-5-(2-pyridinyl)-1H-1,4-benzodiazepin-3-yl]-N'-[3-(methylamino)phenyl]urea
SKU: 155488-25-8

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Basic Information

Molecular Structure:
CAS No.:	155488-25-8
Name:	N-[(3R)-1-(3,3-Dimethyl-2-oxobutyl)-2,3-dihydro-2-oxo-5-(2-pyridinyl)-1H-1,4-benzodiazepin-3-yl]-N'-[3-(methylamino)phenyl]urea
Article Data:	2

Formula:	C₂₈H₃₀N₆O₃
Molecular Weight:	498.585
Synonyms:	Urea,N-[1-(3,3-dimethyl-2-oxobutyl)-2,3-dihydro-2-oxo-5-(2-pyridinyl)-1H-1,4-benzodiazepin-3-yl]-N'-[3-(methylamino)phenyl]-,(R)-;Sograzepide;YF 476;1-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea;(R)-1-[2,3-Dihydro-2-oxo-1-pivaloylmethyl-5-(2-pyridyl)-1H-1,4-benzodiazepin-3-yl]-3-(3-methylaminophenyl)urea;1-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-(pyridin-2-yl)-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea;urea, N-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2,3-dihydro-2-oxo-5-(2-pyridinyl)-1H-1,4-benzodiazepin-3-yl]-N'-[3-(methylamino)phenyl]-;(R)-1-(1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-(pyridin-2-yl)-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-3-(3-(methylamino)phenyl)urea;
EINECS:	604-604-1
Density:	1.257 g/cm³
Boiling Point:	723.049 °C at 760 mmHg
Flash Point:	391.086 °C
PSA:	119.28000
LogP:	4.04840

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Specification

The N-[(3R)-1-(3,3-Dimethyl-2-oxobutyl)-2,3-dihydro-2-oxo-5-(2-pyridinyl)-1H-1,4-benzodiazepin-3-yl]-N'-[3-(methylamino)phenyl]urea, with the CAS registry number 155488-25-8, has the systematic name of 1-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea. And the molecular formula of the chemical is C₂₈H₃₀N₆O₃.

The characteristics of N-[(3R)-1-(3,3-Dimethyl-2-oxobutyl)-2,3-dihydro-2-oxo-5-(2-pyridinyl)-1H-1,4-benzodiazepin-3-yl]-N'-[3-(methylamino)phenyl]urea are as followings: (1)ACD/LogP: 4.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 118; (6)ACD/BCF (pH 7.4): 139; (7)ACD/KOC (pH 5.5): 1004; (8)ACD/KOC (pH 7.4): 1189; (9)#H bond acceptors: 9; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 115.79 Å²; (13)Index of Refraction: 1.64; (14)Molar Refractivity: 142.971 cm³; (15)Molar Volume: 396.735 cm³; (16)Polarizability: 56.678×10^-24cm³; (17)Surface Tension: 49.252 dyne/cm; (18)Density: 1.257 g/cm³; (19)Flash Point: 391.086 °C; (20)Enthalpy of Vaporization: 105.606 kJ/mol; (21)Boiling Point: 723.049 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(Nc1cccc(NC)c1)N[C@@H]2/N=C(\c3ccccc3N(C2=O)CC(=O)C(C)(C)C)c4ncccc4
(2)InChI: InChI=1/C28H30N6O3/c1-28(2,3)23(35)17-34-22-14-6-5-12-20(22)24(21-13-7-8-15-30-21)32-25(26(34)36)33-27(37)31-19-11-9-10-18(16-19)29-4/h5-16,25,29H,17H2,1-4H3,(H2,31,33,37)/t25-/m0/s1
(3)InChIKey: YDZYKNJZCVIKPP-VWLOTQADBK