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

C27H33ClF2N4O7 — CID 22977474

IUPAC1-[2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-(2-cyclohexyloxy-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)OC2OC2CCCCC2)cc1Cl
InChIInChI=1S/C27H33ClF2N4O7/c1-14(31-23(37)16-8-9-19(18(28)10-16)32-15(2)35)25(39)34-13-27(29,30)12-21(34)24(38)33-20-11-22(36)41-26(20)40-17-6-4-3-5-7-17/h8-10,14,17,20-21,26H,3-7,11-13H2,1-2H3,(H,31,37)(H,32,35)(H,33,38)
InChIKeyQCDYLSDGVRPGJT-UHFFFAOYSA-N
MW599.03 g/mol
LogP2.76
Rot. Bonds8

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

1-[2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-(2-cyclohexyloxy-5-oxooxolan-3-yl)-4,4-difluoropyrrolidine-2-carboxamide (PubChem CID 22977474) 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-cyclohexyloxy-5-oxooxolan-3-yl)-4,4-difluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-(2-cyclohexyloxy-5-oxooxolan-3-yl)-4,4-difluoropyrrolidine-2-carboxamide
PubChem CID22977474
Molecular FormulaC27H33ClF2N4O7
Molecular Weight599.03 g/mol
Exact Mass598.20
IUPAC Name1-[2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-(2-cyclohexyloxy-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)OC2OC2CCCCC2)cc1Cl
InChIInChI=1S/C27H33ClF2N4O7/c1-14(31-23(37)16-8-9-19(18(28)10-16)32-15(2)35)25(39)34-13-27(29,30)12-21(34)24(38)33-20-11-22(36)41-26(20)40-17-6-4-3-5-7-17/h8-10,14,17,20-21,26H,3-7,11-13H2,1-2H3,(H,31,37)(H,32,35)(H,33,38)
InChIKeyQCDYLSDGVRPGJT-UHFFFAOYSA-N
XLogP2.76
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.03
LogP ≤ 52.76
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-cyclohexyloxy-5-oxooxolan-3-yl)-4,4-difluoropyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-(2-cyclohexyloxy-5-oxooxolan-3-yl)-4,4-difluoropyrrolidine-2-carboxamide (CID 22977474) is 1-[2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-(2-cyclohexyloxy-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-cyclohexyloxy-5-oxooxolan-3-yl)-4,4-difluoropyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-(2-cyclohexyloxy-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)OC2OC2CCCCC2)cc1Cl.
What is the InChIKey of 1-[2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-(2-cyclohexyloxy-5-oxooxolan-3-yl)-4,4-difluoropyrrolidine-2-carboxamide?
The InChIKey is QCDYLSDGVRPGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClF2N4O7/c1-14(31-23(37)16-8-9-19(18(28)10-16)32-15(2)35)25(39)34-13-27(29,30)12-21(34)24(38)33-20-11-22(36)41-26(20)40-17-6-4-3-5-7-17/h8-10,14,17,20-21,26H,3-7,11-13H2,1-2H3,(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-cyclohexyloxy-5-oxooxolan-3-yl)-4,4-difluoropyrrolidine-2-carboxamide?
1-[2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-(2-cyclohexyloxy-5-oxooxolan-3-yl)-4,4-difluoropyrrolidine-2-carboxamide has a molecular weight of 599.03 g/mol, XLogP of 2.76, 8 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-cyclohexyloxy-5-oxooxolan-3-yl)-4,4-difluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 22977474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).