(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-1-(4-isocyano-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide

C29H23ClF3N5O3 — CID 123315808

About (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-1-(4-isocyano-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide

(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-1-(4-isocyano-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide (PubChem CID 123315808) has the molecular formula C29H23ClF3N5O3 and a molecular weight of 581.98 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-1-(4-isocyano-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-1-(4-isocyano-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide
• PubChem CID: 123315808
• Molecular Formula: C29H23ClF3N5O3
• Molecular Weight: 581.98 g/mol
• Exact Mass: 581.14
• IUPAC Name: (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-1-(4-isocyano-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide
• SMILES: [C-]#[N+]c1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cccc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1
• InChI: InChI=1S/C29H23ClF3N5O3/c1-34-18-11-12-35-24(14-18)38-23(9-10-25(38)39)28(41)37(20-6-4-5-17(31)13-20)26(21-7-2-3-8-22(21)30)27(40)36-19-15-29(32,33)16-19/h2-8,11-14,19,23,26H,9-10,15-16H2,(H,36,40)/t23-,26-/m0/s1
• InChIKey: ITLYOFFVSQUKDX-OZXSUGGESA-N
• XLogP: 5.61
• TPSA: 86.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.98
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-1-(4-isocyano-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-1-(4-isocyano-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide (CID 123315808) is (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-1-(4-isocyano-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-1-(4-isocyano-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-1-(4-isocyano-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide is [C-]#[N+]c1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cccc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1.

What is the InChIKey of (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-1-(4-isocyano-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide?

The InChIKey is ITLYOFFVSQUKDX-OZXSUGGESA-N. The full InChI is InChI=1S/C29H23ClF3N5O3/c1-34-18-11-12-35-24(14-18)38-23(9-10-25(38)39)28(41)37(20-6-4-5-17(31)13-20)26(21-7-2-3-8-22(21)30)27(40)36-19-15-29(32,33)16-19/h2-8,11-14,19,23,26H,9-10,15-16H2,(H,36,40)/t23-,26-/m0/s1.

What are the key properties of (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-1-(4-isocyano-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide?

(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-1-(4-isocyano-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide has a molecular weight of 581.98 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-1-(4-isocyano-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 123315808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).