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

C27H33ClF2N4O7 — CID 22977478

IUPAC1-[2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-[2-(cyclopentylmethoxy)-5-oxooxolan-3-yl]-4,4-difluoropyrrolidine-2-carboxamide
SMILESCC(=O)Nc1ccc(C(=O)NC(C)C(=O)N2CC(F)(F)CC2C(=O)NC2CC(=O)OC2OCC2CCCC2)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)
InChIKeyBVPHINVTRLHIIQ-UHFFFAOYSA-N
MW599.03 g/mol
LogP2.62
Rot. Bonds9

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

1-[2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-[2-(cyclopentylmethoxy)-5-oxooxolan-3-yl]-4,4-difluoropyrrolidine-2-carboxamide (PubChem CID 22977478) has the molecular formula C27H33ClF2N4O7 and a molecular weight of 599.03 g/mol. Its IUPAC name is 1-[2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-[2-(cyclopentylmethoxy)-5-oxooxolan-3-yl]-4,4-difluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-[2-(cyclopentylmethoxy)-5-oxooxolan-3-yl]-4,4-difluoropyrrolidine-2-carboxamide
PubChem CID22977478
Molecular FormulaC27H33ClF2N4O7
Molecular Weight599.03 g/mol
Exact Mass598.20
IUPAC Name1-[2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-[2-(cyclopentylmethoxy)-5-oxooxolan-3-yl]-4,4-difluoropyrrolidine-2-carboxamide
SMILESCC(=O)Nc1ccc(C(=O)NC(C)C(=O)N2CC(F)(F)CC2C(=O)NC2CC(=O)OC2OCC2CCCC2)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)
InChIKeyBVPHINVTRLHIIQ-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-[2-(cyclopentylmethoxy)-5-oxooxolan-3-yl]-4,4-difluoropyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-[2-(cyclopentylmethoxy)-5-oxooxolan-3-yl]-4,4-difluoropyrrolidine-2-carboxamide (CID 22977478) is 1-[2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-[2-(cyclopentylmethoxy)-5-oxooxolan-3-yl]-4,4-difluoropyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-[2-(cyclopentylmethoxy)-5-oxooxolan-3-yl]-4,4-difluoropyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-[2-(cyclopentylmethoxy)-5-oxooxolan-3-yl]-4,4-difluoropyrrolidine-2-carboxamide is CC(=O)Nc1ccc(C(=O)NC(C)C(=O)N2CC(F)(F)CC2C(=O)NC2CC(=O)OC2OCC2CCCC2)cc1Cl.
What is the InChIKey of 1-[2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-[2-(cyclopentylmethoxy)-5-oxooxolan-3-yl]-4,4-difluoropyrrolidine-2-carboxamide?
The InChIKey is BVPHINVTRLHIIQ-UHFFFAOYSA-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).
What are the key properties of 1-[2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-[2-(cyclopentylmethoxy)-5-oxooxolan-3-yl]-4,4-difluoropyrrolidine-2-carboxamide?
1-[2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-[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 1-[2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-[2-(cyclopentylmethoxy)-5-oxooxolan-3-yl]-4,4-difluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 22977478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).