Name: ethyl (E,4S)-4-[[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-met hyloxazole-3-carbonyl)amino]-4-oxo-heptanoyl]amino]-5-[(3S)-2-oxopyrro lidin-3-yl]pent-2-enoate
SKU: 223537-30-2

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Basic Information

Molecular Structure:
CAS No.:	223537-30-2
Name:	ethyl (E,4S)-4-[[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-met hyloxazole-3-carbonyl)amino]-4-oxo-heptanoyl]amino]-5-[(3S)-2-oxopyrro lidin-3-yl]pent-2-enoate

Formula:	C₃₁H₃₉FN₄O₇
Molecular Weight:	598.66
Synonyms:	AG 7088;Rupintrivir;
Density:	1.213 g/cm³
Melting Point:	170-171°C
Boiling Point:	866.7 °C at 760 mmHg
Flash Point:	477.9 °C
PSA:	156.70000
LogP:	3.93550

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Specification

The Rupintrivir is an organic compound with the formula C₃₁H₃₉FN₄O₇. The IUPAC name of this chemical is ethyl (E,4S)-4-[[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate. With the CAS registry number 223537-30-2, it is also named as (2E,4S)-4-(((2R,5S)-2-((4-Fluorophenyl)methyl)-6-methyl-5-(((5-methyl-3-isoxazolyl)carbonyl)amino)-1,4-dioxoheptyl)amino)-5-((3S)-2-oxo-3-pyrrolidinyl)-2-pentenoic Acid Ethyl Ester. The product's categories are Anti-viral Compounds; Anti-virals; Intermediates & Fine Chemicals; Pharmaceuticals.

Physical properties about Rupintrivir are: (1)ACD/LogP: 1.47; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 1.46; (4)ACD/LogD (pH 7.4): 1.46; (5)ACD/BCF (pH 5.5): 7.64; (6)ACD/BCF (pH 7.4): 7.64; (7)ACD/KOC (pH 5.5): 149.19; (8)ACD/KOC (pH 7.4): 149.19; (9)#H bond acceptors: 11; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 16; (12)Polar Surface Area: 130.33 Å²; (13)Index of Refraction: 1.537; (14)Molar Refractivity: 154.32 cm³; (15)Molar Volume: 493.5 cm³; (16)Polarizability: 61.17×10^-24cm³; (17)Surface Tension: 47.3 dyne/cm; (18)Density: 1.213 g/cm³; (19)Flash Point: 477.9 °C; (20)Enthalpy of Vaporization: 125.95 kJ/mol; (21)Boiling Point: 866.7 °C at 760 mmHg; (22)Vapour Pressure: 1.87E-30 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(N[C@H](C(=O)C[C@H](C(=O)N[C@H](\C=C\C(=O)OCC)C[C@H]1C(=O)NCC1)Cc2ccc(F)cc2)C(C)C)c3noc(c3)C
(2)InChI: InChI=1/C31H39FN4O7/c1-5-42-27(38)11-10-24(16-21-12-13-33-29(21)39)34-30(40)22(15-20-6-8-23(32)9-7-20)17-26(37)28(18(2)3)35-31(41)25-14-19(4)43-36-25/h6-11,14,18,21-22,24,28H,5,12-13,15-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)/b11-10+/t21-,22+,24+,28-/m0/s1
(3)InChIKey: CAYJBRBGZBCZKO-BHGBQCOSBI
(4)Std. InChI: InChI=1S/C31H39FN4O7/c1-5-42-27(38)11-10-24(16-21-12-13-33-29(21)39)34-30(40)22(15-20-6-8-23(32)9-7-20)17-26(37)28(18(2)3)35-31(41)25-14-19(4)43-36-25/h6-11,14,18,21-22,24,28H,5,12-13,15-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)/b11-10+/t21-,22+,24+,28-/m0/s1
(5)Std. InChIKey: CAYJBRBGZBCZKO-BHGBQCOSSA-N