prop-2-ynyl N-[(2S,3S)-4-[(2S)-4,4-difluoro-2-[(3-methoxyphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate

C27H29F2N3O6 — CID 58682103

IUPACprop-2-ynyl N-[(2S,3S)-4-[(2S)-4,4-difluoro-2-[(3-methoxyphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
SMILESC#CCOC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CC(F)(F)C[C@H]1C(=O)NCc1cccc(OC)c1
InChIInChI=1S/C27H29F2N3O6/c1-3-12-38-26(36)31-21(14-18-8-5-4-6-9-18)23(33)25(35)32-17-27(28,29)15-22(32)24(34)30-16-19-10-7-11-20(13-19)37-2/h1,4-11,13,21-23,33H,12,14-17H2,2H3,(H,30,34)(H,31,36)/t21-,22-,23-/m0/s1
InChIKeyAWWJEKONDSHXQO-VABKMULXSA-N
MW529.54 g/mol
LogP1.88
Rot. Bonds10

About prop-2-ynyl N-[(2S,3S)-4-[(2S)-4,4-difluoro-2-[(3-methoxyphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate

prop-2-ynyl N-[(2S,3S)-4-[(2S)-4,4-difluoro-2-[(3-methoxyphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate (PubChem CID 58682103) has the molecular formula C27H29F2N3O6 and a molecular weight of 529.54 g/mol. Its IUPAC name is prop-2-ynyl N-[(2S,3S)-4-[(2S)-4,4-difluoro-2-[(3-methoxyphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nameprop-2-ynyl N-[(2S,3S)-4-[(2S)-4,4-difluoro-2-[(3-methoxyphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
PubChem CID58682103
Molecular FormulaC27H29F2N3O6
Molecular Weight529.54 g/mol
Exact Mass529.20
IUPAC Nameprop-2-ynyl N-[(2S,3S)-4-[(2S)-4,4-difluoro-2-[(3-methoxyphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
SMILESC#CCOC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CC(F)(F)C[C@H]1C(=O)NCc1cccc(OC)c1
InChIInChI=1S/C27H29F2N3O6/c1-3-12-38-26(36)31-21(14-18-8-5-4-6-9-18)23(33)25(35)32-17-27(28,29)15-22(32)24(34)30-16-19-10-7-11-20(13-19)37-2/h1,4-11,13,21-23,33H,12,14-17H2,2H3,(H,30,34)(H,31,36)/t21-,22-,23-/m0/s1
InChIKeyAWWJEKONDSHXQO-VABKMULXSA-N
XLogP1.88
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.54
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze prop-2-ynyl N-[(2S,3S)-4-[(2S)-4,4-difluoro-2-[(3-methoxyphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate with MolForge

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Related Compounds

N-[(2S,3S)-4-[(2S)-4,4-difluoro-2-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1-methylpyrrole-2-carboxamide
CID 58682217
1-[3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-4,4-difluoro-N-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 21042336
N-[(2S,3S)-4-[(2S)-4,4-difluoro-2-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 71209563
4,4-difluoro-1-[2-hydroxy-3-(pent-4-ynoylamino)-4-phenylbutanoyl]-N-propylpyrrolidine-2-carboxamide
CID 21042767
(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-(pent-4-ynoylamino)-4-phenylbutanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 89373346
N-[(2S,3S)-4-[(2S)-4,4-difluoro-2-(prop-2-ynylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 89373342
(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-(pent-4-ynoylamino)-4-phenylbutanoyl]-N-prop-2-enylpyrrolidine-2-carboxamide
CID 89373343
(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[[(2S)-2-methylbutanoyl]amino]-4-phenylbutanoyl]-N-propylpyrrolidine-2-carboxamide
CID 71209551
oxolan-3-yl N-[4-[4,4-difluoro-2-[(2-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
CID 21043103
N-[[4-(dimethylamino)phenyl]methyl]-4,4-difluoro-1-[2-hydroxy-3-[[2-(2-methylphenoxy)acetyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide
CID 21043003
(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-(pentanoylamino)-4-phenylbutanoyl]-N-[[4-(methylamino)phenyl]methyl]pyrrolidine-2-carboxamide
CID 142195114
(2S)-N-[[4-(dimethylamino)phenyl]methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide
CID 58682271

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl N-[(2S,3S)-4-[(2S)-4,4-difluoro-2-[(3-methoxyphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate?
The IUPAC name of prop-2-ynyl N-[(2S,3S)-4-[(2S)-4,4-difluoro-2-[(3-methoxyphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate (CID 58682103) is prop-2-ynyl N-[(2S,3S)-4-[(2S)-4,4-difluoro-2-[(3-methoxyphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for prop-2-ynyl N-[(2S,3S)-4-[(2S)-4,4-difluoro-2-[(3-methoxyphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for prop-2-ynyl N-[(2S,3S)-4-[(2S)-4,4-difluoro-2-[(3-methoxyphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate is C#CCOC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CC(F)(F)C[C@H]1C(=O)NCc1cccc(OC)c1.
What is the InChIKey of prop-2-ynyl N-[(2S,3S)-4-[(2S)-4,4-difluoro-2-[(3-methoxyphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate?
The InChIKey is AWWJEKONDSHXQO-VABKMULXSA-N. The full InChI is InChI=1S/C27H29F2N3O6/c1-3-12-38-26(36)31-21(14-18-8-5-4-6-9-18)23(33)25(35)32-17-27(28,29)15-22(32)24(34)30-16-19-10-7-11-20(13-19)37-2/h1,4-11,13,21-23,33H,12,14-17H2,2H3,(H,30,34)(H,31,36)/t21-,22-,23-/m0/s1.
What are the key properties of prop-2-ynyl N-[(2S,3S)-4-[(2S)-4,4-difluoro-2-[(3-methoxyphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate?
prop-2-ynyl N-[(2S,3S)-4-[(2S)-4,4-difluoro-2-[(3-methoxyphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate has a molecular weight of 529.54 g/mol, XLogP of 1.88, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl N-[(2S,3S)-4-[(2S)-4,4-difluoro-2-[(3-methoxyphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 58682103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).