benzyl (E,4S)-4-[[(2R,5S)-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-(2-methylpropyl)-4-oxohexanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

C31H40N4O7 — CID 154732785

IUPACbenzyl (E,4S)-4-[[(2R,5S)-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-(2-methylpropyl)-4-oxohexanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
SMILESCc1cc(C(=O)N[C@@H](C)C(=O)C[C@@H](CC(C)C)C(=O)N[C@H](/C=C/C(=O)OCc2ccccc2)C[C@@H]2CCNC2=O)no1
InChIInChI=1S/C31H40N4O7/c1-19(2)14-24(17-27(36)21(4)33-31(40)26-15-20(3)42-35-26)30(39)34-25(16-23-12-13-32-29(23)38)10-11-28(37)41-18-22-8-6-5-7-9-22/h5-11,15,19,21,23-25H,12-14,16-18H2,1-4H3,(H,32,38)(H,33,40)(H,34,39)/b11-10+/t21-,23-,24+,25+/m0/s1
InChIKeyXWIRFBJRAHHFDU-SUDCFNBMSA-N
MW580.68 g/mol
LogP3.03
Rot. Bonds15

About benzyl (E,4S)-4-[[(2R,5S)-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-(2-methylpropyl)-4-oxohexanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

benzyl (E,4S)-4-[[(2R,5S)-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-(2-methylpropyl)-4-oxohexanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (PubChem CID 154732785) has the molecular formula C31H40N4O7 and a molecular weight of 580.68 g/mol. Its IUPAC name is benzyl (E,4S)-4-[[(2R,5S)-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-(2-methylpropyl)-4-oxohexanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate.

Molecular Properties

Compound Namebenzyl (E,4S)-4-[[(2R,5S)-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-(2-methylpropyl)-4-oxohexanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
PubChem CID154732785
Molecular FormulaC31H40N4O7
Molecular Weight580.68 g/mol
Exact Mass580.29
IUPAC Namebenzyl (E,4S)-4-[[(2R,5S)-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-(2-methylpropyl)-4-oxohexanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
SMILESCc1cc(C(=O)N[C@@H](C)C(=O)C[C@@H](CC(C)C)C(=O)N[C@H](/C=C/C(=O)OCc2ccccc2)C[C@@H]2CCNC2=O)no1
InChIInChI=1S/C31H40N4O7/c1-19(2)14-24(17-27(36)21(4)33-31(40)26-15-20(3)42-35-26)30(39)34-25(16-23-12-13-32-29(23)38)10-11-28(37)41-18-22-8-6-5-7-9-22/h5-11,15,19,21,23-25H,12-14,16-18H2,1-4H3,(H,32,38)(H,33,40)(H,34,39)/b11-10+/t21-,23-,24+,25+/m0/s1
InChIKeyXWIRFBJRAHHFDU-SUDCFNBMSA-N
XLogP3.03
TPSA156.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.68
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze benzyl (E,4S)-4-[[(2R,5S)-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-(2-methylpropyl)-4-oxohexanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Rupintrivir
CID 6440352
Bml-281
CID 24951314
(E)-(4S,6S)-8-Methyl-6-((S)-3-methyl-2-((S)-2-((5-methyl-isoxazole-3-carbonyl)-amino)-propionylamino)-butyrylamino)-5-oxo-4-((R)-2-oxo-pyrrolidin-3-ylmethyl)-non-2-enoic acid benzyl ester
CID 6323191
N-cyclopentyl-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 1093781
ethyl (2E,4S)-4-[(2S)-3-(4-fluorophenyl)-2-[(2S)-3-methyl-2-[(5-methyl-1,2-oxazol-3-yl)formamido]butanamido]propanamido]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 6476897
(1S,5S)-4-((S)-3-(3,4-Difluoro-phenyl)-2-{3-[(5-methyl-isoxazole-3-carbonyl)-amino]-2-oxo-2H-pyridin-1-yl}-propionylamino)-5-(2-oxo-pyrrolidin-3-yl)-pent-2-enoic acid ethyl ester
CID 6477670
(E)-(S)-4-{(2R,5S)-2-(4-Fluoro-benzyl)-6-methyl-5-[(5-methyl-isoxazole-3-carbonyl)-amino]-4-oxo-heptanoylamino}-5-((S)-2-oxo-piperidin-3-yl)-pent-2-enoic acid ethyl ester
CID 6478231
Tert-butyl 3-(3-((7-(hydroxyamino)-7-oxoheptyl)carbamoyl)isoxazol-5-yl)phenylcarbamate
CID 24951312
N-cyclohexyl-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 1093785
N-cyclopentyl-5-(4-fluorophenyl)isoxazole-3-carboxamide
CID 17252686
N-[3-(4-morpholinyl)propyl]-5-phenyl-3-isoxazolecarboxamide
CID 2217157
4-{2-(4-Fluoro-benzyl)-6-methyl-5-[(5-methyl-isoxazole-3-carbonyl)-amino]-4-oxo-heptanoylamino}-5-(2-oxo-pyrrolidin-3-YL)-pentanoic acid ethyl ester
CID 6323208

Frequently Asked Questions

What is the IUPAC name of benzyl (E,4S)-4-[[(2R,5S)-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-(2-methylpropyl)-4-oxohexanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The IUPAC name of benzyl (E,4S)-4-[[(2R,5S)-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-(2-methylpropyl)-4-oxohexanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (CID 154732785) is benzyl (E,4S)-4-[[(2R,5S)-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-(2-methylpropyl)-4-oxohexanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate.
What is the SMILES notation for benzyl (E,4S)-4-[[(2R,5S)-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-(2-methylpropyl)-4-oxohexanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The canonical SMILES for benzyl (E,4S)-4-[[(2R,5S)-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-(2-methylpropyl)-4-oxohexanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate is Cc1cc(C(=O)N[C@@H](C)C(=O)C[C@@H](CC(C)C)C(=O)N[C@H](/C=C/C(=O)OCc2ccccc2)C[C@@H]2CCNC2=O)no1.
What is the InChIKey of benzyl (E,4S)-4-[[(2R,5S)-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-(2-methylpropyl)-4-oxohexanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The InChIKey is XWIRFBJRAHHFDU-SUDCFNBMSA-N. The full InChI is InChI=1S/C31H40N4O7/c1-19(2)14-24(17-27(36)21(4)33-31(40)26-15-20(3)42-35-26)30(39)34-25(16-23-12-13-32-29(23)38)10-11-28(37)41-18-22-8-6-5-7-9-22/h5-11,15,19,21,23-25H,12-14,16-18H2,1-4H3,(H,32,38)(H,33,40)(H,34,39)/b11-10+/t21-,23-,24+,25+/m0/s1.
What are the key properties of benzyl (E,4S)-4-[[(2R,5S)-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-(2-methylpropyl)-4-oxohexanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
benzyl (E,4S)-4-[[(2R,5S)-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-(2-methylpropyl)-4-oxohexanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate has a molecular weight of 580.68 g/mol, XLogP of 3.03, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (E,4S)-4-[[(2R,5S)-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-(2-methylpropyl)-4-oxohexanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate is sourced from PubChem (CID 154732785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).