(2S)-1-[(2S)-2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-[(2R,3S)-2-(cyclopentylmethoxy)-5-oxooxolan-3-yl]-4,4-difluoropyrrolidine-2-carboxamide

C27H33ClF2N4O7 — CID 59124555

IUPAC(2S)-1-[(2S)-2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-[(2R,3S)-2-(cyclopentylmethoxy)-5-oxooxolan-3-yl]-4,4-difluoropyrrolidine-2-carboxamide
SMILESCC(=O)Nc1ccc(C(=O)N[C@@H](C)C(=O)N2CC(F)(F)C[C@H]2C(=O)N[C@H]2CC(=O)O[C@H]2OCC2CCCC2)cc1Cl
InChIInChI=1S/C27H33ClF2N4O7/c1-14(31-23(37)17-7-8-19(18(28)9-17)32-15(2)35)25(39)34-13-27(29,30)11-21(34)24(38)33-20-10-22(36)41-26(20)40-12-16-5-3-4-6-16/h7-9,14,16,20-21,26H,3-6,10-13H2,1-2H3,(H,31,37)(H,32,35)(H,33,38)/t14-,20-,21-,26+/m0/s1
InChIKeyBVPHINVTRLHIIQ-MMVRGGEZSA-N
MW599.03 g/mol
LogP2.62
Rot. Bonds9

About (2S)-1-[(2S)-2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-[(2R,3S)-2-(cyclopentylmethoxy)-5-oxooxolan-3-yl]-4,4-difluoropyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-[(2R,3S)-2-(cyclopentylmethoxy)-5-oxooxolan-3-yl]-4,4-difluoropyrrolidine-2-carboxamide (PubChem CID 59124555) has the molecular formula C27H33ClF2N4O7 and a molecular weight of 599.03 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-[(2R,3S)-2-(cyclopentylmethoxy)-5-oxooxolan-3-yl]-4,4-difluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-[(2R,3S)-2-(cyclopentylmethoxy)-5-oxooxolan-3-yl]-4,4-difluoropyrrolidine-2-carboxamide
PubChem CID59124555
Molecular FormulaC27H33ClF2N4O7
Molecular Weight599.03 g/mol
Exact Mass598.20
IUPAC Name(2S)-1-[(2S)-2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-[(2R,3S)-2-(cyclopentylmethoxy)-5-oxooxolan-3-yl]-4,4-difluoropyrrolidine-2-carboxamide
SMILESCC(=O)Nc1ccc(C(=O)N[C@@H](C)C(=O)N2CC(F)(F)C[C@H]2C(=O)N[C@H]2CC(=O)O[C@H]2OCC2CCCC2)cc1Cl
InChIInChI=1S/C27H33ClF2N4O7/c1-14(31-23(37)17-7-8-19(18(28)9-17)32-15(2)35)25(39)34-13-27(29,30)11-21(34)24(38)33-20-10-22(36)41-26(20)40-12-16-5-3-4-6-16/h7-9,14,16,20-21,26H,3-6,10-13H2,1-2H3,(H,31,37)(H,32,35)(H,33,38)/t14-,20-,21-,26+/m0/s1
InChIKeyBVPHINVTRLHIIQ-MMVRGGEZSA-N
XLogP2.62
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.03
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-1-[(2S)-2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-[(2R,3S)-2-(cyclopentylmethoxy)-5-oxooxolan-3-yl]-4,4-difluoropyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-[(2R,3S)-2-(cyclopentylmethoxy)-5-oxooxolan-3-yl]-4,4-difluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-[(2R,3S)-2-(cyclopentylmethoxy)-5-oxooxolan-3-yl]-4,4-difluoropyrrolidine-2-carboxamide (CID 59124555) is (2S)-1-[(2S)-2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-[(2R,3S)-2-(cyclopentylmethoxy)-5-oxooxolan-3-yl]-4,4-difluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-[(2R,3S)-2-(cyclopentylmethoxy)-5-oxooxolan-3-yl]-4,4-difluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-[(2R,3S)-2-(cyclopentylmethoxy)-5-oxooxolan-3-yl]-4,4-difluoropyrrolidine-2-carboxamide is CC(=O)Nc1ccc(C(=O)N[C@@H](C)C(=O)N2CC(F)(F)C[C@H]2C(=O)N[C@H]2CC(=O)O[C@H]2OCC2CCCC2)cc1Cl.
What is the InChIKey of (2S)-1-[(2S)-2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-[(2R,3S)-2-(cyclopentylmethoxy)-5-oxooxolan-3-yl]-4,4-difluoropyrrolidine-2-carboxamide?
The InChIKey is BVPHINVTRLHIIQ-MMVRGGEZSA-N. The full InChI is InChI=1S/C27H33ClF2N4O7/c1-14(31-23(37)17-7-8-19(18(28)9-17)32-15(2)35)25(39)34-13-27(29,30)11-21(34)24(38)33-20-10-22(36)41-26(20)40-12-16-5-3-4-6-16/h7-9,14,16,20-21,26H,3-6,10-13H2,1-2H3,(H,31,37)(H,32,35)(H,33,38)/t14-,20-,21-,26+/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-[(2R,3S)-2-(cyclopentylmethoxy)-5-oxooxolan-3-yl]-4,4-difluoropyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-[(2R,3S)-2-(cyclopentylmethoxy)-5-oxooxolan-3-yl]-4,4-difluoropyrrolidine-2-carboxamide has a molecular weight of 599.03 g/mol, XLogP of 2.62, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-[(2R,3S)-2-(cyclopentylmethoxy)-5-oxooxolan-3-yl]-4,4-difluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 59124555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).