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159857-80-4

Basic Information
CAS No.: 159857-80-4
Name: L-Ornithinamide, N-[6-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)-1-oxohexyl]-L-valyl-N5-(amin ocarbonyl)-N-[4-(hydroxymethyl)phenyl]-
Molecular Structure:
Molecular Structure of 159857-80-4 (L-Ornithinamide, N-[6-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)-1-oxohexyl]-L-valyl-N5-(amin ocarbonyl)-N-[4-(hydroxymethyl)phenyl]-)
Formula: C28H40N6O7
Molecular Weight: 572.65
Synonyms: 159857-80-4
EINECS:
Density: 1.3±0.1 g/cm3
Melting Point:
Boiling Point: 882.0±65.0 °C at 760 mmHg
Flash Point: 487.2±34.3 °C
Solubility:
Appearance:
Hazard Symbols:
Risk Codes:
Safety:
Transport Information:
PSA: 210.70000
LogP: 3.27310
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Specification

The N-[6-(2,5-Dihydro-2,5-dioxo-1H-pyrrol-1-yl)-1-oxohexyl]-L-valyl-N5-(aminocarbonyl)-N-[4-(hydroxymethyl)phenyl]-L-ornithinamide, with the CAS registry number 159857-80-4, is also known as L-Ornithinamide, N-[6-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)-1-oxohexyl]-L-valyl-N5-(amin ocarbonyl)-N-[4-(hydroxymethyl)phenyl]-. This chemical's molecular formula is C28H40N6O7 and molecular weight is 572.65. What's more, its systematic name is N-[6-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanoyl]-L-valyl-N5-carbamoyl-N2-[4-(hydroxymethyl)phenyl]-L-ornithinamide.

Physical properties of N-[6-(2,5-Dihydro-2,5-dioxo-1H-pyrrol-1-yl)-1-oxohexyl]-L-valyl-N5-(aminocarbonyl)-N-[4-(hydroxymethyl)phenyl]-L-ornithinamide are: (1)ACD/LogP: -1.73±0.62; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -1.73; (4)ACD/LogD (pH 7.4): -1.73; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 2.72; (8)ACD/KOC (pH 7.4): 2.72; (9)#H bond acceptors: 13; (10)#H bond donors: 7; (11)#Freely Rotating Bonds: 18; (12)Polar Surface Area: 205.23 Å2; (13)Index of Refraction: 1.591; (14)Molar Refractivity: 150.7±0.3 cm3; (15)Molar Volume: 445.5±3.0 cm3; (16)Polarizability: 59.7±0.5×10-24cm3; (17)Surface Tension: 62.4±3.0 dyne/cm; (18)Density: 1.3±0.1 g/cm3; (19)Flash Point: 487.2±34.3 °C; (20)Enthalpy of Vaporization: 134.3±3.0 kJ/mol; (21)Boiling Point: 882.0±65.0 °C at 760 mmHg; (22)Vapour Pressure: 0.0±0.3 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)[C@@H](C(=O)N(c1ccc(cc1)CO)[C@@H](CCCNC(=O)N)C(=O)N)NC(=O)CCCCCN2C(=O)C=CC2=O
(2)Std. InChI: InChI=1S/C28H40N6O7/c1-18(2)25(32-22(36)8-4-3-5-16-33-23(37)13-14-24(33)38)27(40)34(20-11-9-19(17-35)10-12-20)21(26(29)39)7-6-15-31-28(30)41/h9-14,18,21,25,35H,3-8,15-17H2,1-2H3,(H2,29,39)(H,32,36)(H3,30,31,41)/t21-,25-/m0/s1
(3)Std. InChIKey: UMDCMQHPXQLHGR-OFVILXPXSA-N