1-[(2S)-2-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]propanoyl]-4,4-difluoro-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide

C29H31ClF2N4O8 — CID 59043927

IUPAC1-[(2S)-2-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]propanoyl]-4,4-difluoro-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide
SMILESCOc1cc(NC(C)=O)c(Cl)cc1C(=O)N[C@@H](C)C(=O)N1CC(F)(F)CC1C(=O)N[C@H]1CC(=O)OC1OCc1ccccc1
InChIInChI=1S/C29H31ClF2N4O8/c1-15(33-25(39)18-9-19(30)20(34-16(2)37)10-23(18)42-3)27(41)36-14-29(31,32)12-22(36)26(40)35-21-11-24(38)44-28(21)43-13-17-7-5-4-6-8-17/h4-10,15,21-22,28H,11-14H2,1-3H3,(H,33,39)(H,34,37)(H,35,40)/t15-,21-,22?,28?/m0/s1
InChIKeyXEVNPISSGWERFL-BDKKORHZSA-N
MW637.04 g/mol
LogP2.64
Rot. Bonds10

About 1-[(2S)-2-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]propanoyl]-4,4-difluoro-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide

1-[(2S)-2-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]propanoyl]-4,4-difluoro-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 59043927) has the molecular formula C29H31ClF2N4O8 and a molecular weight of 637.04 g/mol. Its IUPAC name is 1-[(2S)-2-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]propanoyl]-4,4-difluoro-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(2S)-2-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]propanoyl]-4,4-difluoro-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide
PubChem CID59043927
Molecular FormulaC29H31ClF2N4O8
Molecular Weight637.04 g/mol
Exact Mass636.18
IUPAC Name1-[(2S)-2-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]propanoyl]-4,4-difluoro-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide
SMILESCOc1cc(NC(C)=O)c(Cl)cc1C(=O)N[C@@H](C)C(=O)N1CC(F)(F)CC1C(=O)N[C@H]1CC(=O)OC1OCc1ccccc1
InChIInChI=1S/C29H31ClF2N4O8/c1-15(33-25(39)18-9-19(30)20(34-16(2)37)10-23(18)42-3)27(41)36-14-29(31,32)12-22(36)26(40)35-21-11-24(38)44-28(21)43-13-17-7-5-4-6-8-17/h4-10,15,21-22,28H,11-14H2,1-3H3,(H,33,39)(H,34,37)(H,35,40)/t15-,21-,22?,28?/m0/s1
InChIKeyXEVNPISSGWERFL-BDKKORHZSA-N
XLogP2.64
TPSA152.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.04
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]propanoyl]-4,4-difluoro-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[(2S)-2-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]propanoyl]-4,4-difluoro-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide (CID 59043927) is 1-[(2S)-2-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]propanoyl]-4,4-difluoro-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(2S)-2-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]propanoyl]-4,4-difluoro-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(2S)-2-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]propanoyl]-4,4-difluoro-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide is COc1cc(NC(C)=O)c(Cl)cc1C(=O)N[C@@H](C)C(=O)N1CC(F)(F)CC1C(=O)N[C@H]1CC(=O)OC1OCc1ccccc1.
What is the InChIKey of 1-[(2S)-2-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]propanoyl]-4,4-difluoro-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is XEVNPISSGWERFL-BDKKORHZSA-N. The full InChI is InChI=1S/C29H31ClF2N4O8/c1-15(33-25(39)18-9-19(30)20(34-16(2)37)10-23(18)42-3)27(41)36-14-29(31,32)12-22(36)26(40)35-21-11-24(38)44-28(21)43-13-17-7-5-4-6-8-17/h4-10,15,21-22,28H,11-14H2,1-3H3,(H,33,39)(H,34,37)(H,35,40)/t15-,21-,22?,28?/m0/s1.
What are the key properties of 1-[(2S)-2-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]propanoyl]-4,4-difluoro-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide?
1-[(2S)-2-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]propanoyl]-4,4-difluoro-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 637.04 g/mol, XLogP of 2.64, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]propanoyl]-4,4-difluoro-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59043927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).