Molecular Structure of Deamino-Phe-His-Trp-Ala-Val-D-Ala-His-D-Pro-psi[CH2NH]-Phe-NH2 (CAS NO.142061-53-8):

IUPAC Name: (2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-Aminopropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]-N-[(2S)-1-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(3-phenylpropanoylamino)propanoyl]amino]-3-(1H-indol-3-yl)propyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide 
Molecular Weight: 1081.27058 [g/mol]
Molecular Formula: C₅₇H₇₂N₁₄O₈
XLogP3-AA: 3.3
H-Bond Donor: 11
H-Bond Acceptor: 11 
storage temp.: −20 °C 
Index of Refraction: 1.627
Molar Refractivity: 295.28 cm³
Molar Volume: 832 cm³
Surface Tension: 65.6 dyne/cm
Density: 1.299 g/cm³
Flash Point: 885.5 °C
Enthalpy of Vaporization: 240.52 kJ/mol
Boiling Point: 1540.6 °C at 760 mmHg
Vapour Pressure: 0 mmHg at 25 °C 
SMILES: O=C(N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)NC[C@@H](NC(=O)[C@@H](NC(=O)CCc2ccccc2)Cc3cncn3)Cc5c4ccccc4nc5)Cc6ccccc6)Cc7cncn7)C)C(C)C)[C@@H](N)C
InChI: InChI=1/C57H72N14O8/c1-34(2)50(70-51(73)35(3)58)56(78)65-36(4)52(74)69-47(27-41-30-60-33-64-41)57(79)71-23-13-20-48(71)55(77)68-45(24-38-16-9-6-10-17-38)53(75)62-31-42(25-39-28-61-44-19-12-11-18-43(39)44)66-54(76)46(26-40-29-59-32-63-40)67-49(72)22-21-37-14-7-5-8-15-37/h5-12,14-19,28-30,32-36,42,45-48,50,61H,13,20-27,31,58H2,1-4H3,(H,59,63)(H,60,64)(H,62,75)(H,65,78)(H,66,76)(H,67,72)(H,68,77)(H,69,74)(H,70,73)/t35-,36+,42-,45-,46-,47-,48+,50-/m0/s1
InChIKey: YOZOWKFYBVVMMS-GYEVWEKDBF

 Deamino-Phe-His-Trp-Ala-Val-D-Ala-His-D-Pro-psi[CH2NH]-Phe-NH2 (CAS NO.142061-53-8), its Synonyms are ((Des-NH2)phe(19)-D-ala(24)-D-pro(26)psi(CH2NH)phe(27))-grp(19-27) ; BW 2258U89 ; BW-10 ; Grp (19-27), (de-NH2)phe(19)-ala(24)-pro(26)psi(CH2NH)phe(27)- ; Grp (19-27),(de-NH2)phenylalanyl(19)-alanyl(24)-prolyl(26)psi(CH2NH)-phenylalanine(27)- ; D-Alaninamide, N-(1-oxo-3-phenylpropyl)-L-histidyl-L-tryptophl-L-alanyl-L-valyl-N-(2-(2-(((2-amino-2-oxo-1-(phenylmethyl)ethyl)amino)methyl)-1-pyrrolidinyl)-1-(1H-imidazol-4-ylmethyl)-2-oxoethyl)-, (2R-(1(S*),2R*(S*)))- .