(3S,4R)-N-[2-[[(2S)-2-acetamido-3-(4,4-difluorocyclohexyl)propanoyl]amino]ethyl]-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxamide

About (3S,4R)-N-[2-[[(2S)-2-acetamido-3-(4,4-difluorocyclohexyl)propanoyl]amino]ethyl]-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxamide

(3S,4R)-N-[2-[[(2S)-2-acetamido-3-(4,4-difluorocyclohexyl)propanoyl]amino]ethyl]-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxamide (PubChem CID 162607243) has the molecular formula C28H40F4N4O3 and a molecular weight of 556.65 g/mol. Its IUPAC name is (3S,4R)-N-[2-[[(2S)-2-acetamido-3-(4,4-difluorocyclohexyl)propanoyl]amino]ethyl]-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name	(3S,4R)-N-[2-[[(2S)-2-acetamido-3-(4,4-difluorocyclohexyl)propanoyl]amino]ethyl]-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxamide
PubChem CID	162607243
Molecular Formula	C28H40F4N4O3
Molecular Weight	556.65 g/mol
Exact Mass	556.30
IUPAC Name	(3S,4R)-N-[2-[[(2S)-2-acetamido-3-(4,4-difluorocyclohexyl)propanoyl]amino]ethyl]-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxamide
SMILES	CC(=O)N[C@@H](CC1CCC(F)(F)CC1)C(=O)NCCNC(=O)[C@@H]1CN(C(C)(C)C)C[C@H]1c1ccc(F)cc1F
InChI	InChI=1S/C28H40F4N4O3/c1-17(37)35-24(13-18-7-9-28(31,32)10-8-18)26(39)34-12-11-33-25(38)22-16-36(27(2,3)4)15-21(22)20-6-5-19(29)14-23(20)30/h5-6,14,18,21-22,24H,7-13,15-16H2,1-4H3,(H,33,38)(H,34,39)(H,35,37)/t21-,22+,24-/m0/s1
InChIKey	OZAYQMZXCFIFCC-ZDXQCDESSA-N
XLogP	3.73
TPSA	90.54 Å²
H-Bond Donors	3
H-Bond Acceptors	4
Rotatable Bonds	9
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.65
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-[2-[[(2S)-2-acetamido-3-(4,4-difluorocyclohexyl)propanoyl]amino]ethyl]-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxamide?

The IUPAC name of (3S,4R)-N-[2-[[(2S)-2-acetamido-3-(4,4-difluorocyclohexyl)propanoyl]amino]ethyl]-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxamide (CID 162607243) is (3S,4R)-N-[2-[[(2S)-2-acetamido-3-(4,4-difluorocyclohexyl)propanoyl]amino]ethyl]-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxamide.

What is the SMILES notation for (3S,4R)-N-[2-[[(2S)-2-acetamido-3-(4,4-difluorocyclohexyl)propanoyl]amino]ethyl]-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxamide?

The canonical SMILES for (3S,4R)-N-[2-[[(2S)-2-acetamido-3-(4,4-difluorocyclohexyl)propanoyl]amino]ethyl]-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxamide is CC(=O)N[C@@H](CC1CCC(F)(F)CC1)C(=O)NCCNC(=O)[C@@H]1CN(C(C)(C)C)C[C@H]1c1ccc(F)cc1F.

What is the InChIKey of (3S,4R)-N-[2-[[(2S)-2-acetamido-3-(4,4-difluorocyclohexyl)propanoyl]amino]ethyl]-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxamide?

The InChIKey is OZAYQMZXCFIFCC-ZDXQCDESSA-N. The full InChI is InChI=1S/C28H40F4N4O3/c1-17(37)35-24(13-18-7-9-28(31,32)10-8-18)26(39)34-12-11-33-25(38)22-16-36(27(2,3)4)15-21(22)20-6-5-19(29)14-23(20)30/h5-6,14,18,21-22,24H,7-13,15-16H2,1-4H3,(H,33,38)(H,34,39)(H,35,37)/t21-,22+,24-/m0/s1.

What are the key properties of (3S,4R)-N-[2-[[(2S)-2-acetamido-3-(4,4-difluorocyclohexyl)propanoyl]amino]ethyl]-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxamide?

(3S,4R)-N-[2-[[(2S)-2-acetamido-3-(4,4-difluorocyclohexyl)propanoyl]amino]ethyl]-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxamide has a molecular weight of 556.65 g/mol, XLogP of 3.73, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-N-[2-[[(2S)-2-acetamido-3-(4,4-difluorocyclohexyl)propanoyl]amino]ethyl]-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 162607243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).