[(1S)-2-(3-chlorophenyl)-2,2-difluoro-1-pyridin-3-ylethyl] N-[(2S)-1-hydroxy-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]hexan-2-yl]carbamate

C27H33ClF2N4O5 — CID 167455496

About [(1S)-2-(3-chlorophenyl)-2,2-difluoro-1-pyridin-3-ylethyl] N-[(2S)-1-hydroxy-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]hexan-2-yl]carbamate

[(1S)-2-(3-chlorophenyl)-2,2-difluoro-1-pyridin-3-ylethyl] N-[(2S)-1-hydroxy-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]hexan-2-yl]carbamate (PubChem CID 167455496) has the molecular formula C27H33ClF2N4O5 and a molecular weight of 567.03 g/mol. Its IUPAC name is [(1S)-2-(3-chlorophenyl)-2,2-difluoro-1-pyridin-3-ylethyl] N-[(2S)-1-hydroxy-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]hexan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(1S)-2-(3-chlorophenyl)-2,2-difluoro-1-pyridin-3-ylethyl] N-[(2S)-1-hydroxy-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]hexan-2-yl]carbamate
• PubChem CID: 167455496
• Molecular Formula: C27H33ClF2N4O5
• Molecular Weight: 567.03 g/mol
• Exact Mass: 566.21
• IUPAC Name: [(1S)-2-(3-chlorophenyl)-2,2-difluoro-1-pyridin-3-ylethyl] N-[(2S)-1-hydroxy-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]hexan-2-yl]carbamate
• SMILES: CCCC[C@H](NC(=O)O[C@@H](c1cccnc1)C(F)(F)c1cccc(Cl)c1)C(O)N[C@H](C=O)C[C@@H]1CCNC1=O
• InChI: InChI=1S/C27H33ClF2N4O5/c1-2-3-9-22(25(37)33-21(16-35)13-17-10-12-32-24(17)36)34-26(38)39-23(18-6-5-11-31-15-18)27(29,30)19-7-4-8-20(28)14-19/h4-8,11,14-17,21-23,25,33,37H,2-3,9-10,12-13H2,1H3,(H,32,36)(H,34,38)/t17-,21-,22-,23-,25?/m0/s1
• InChIKey: DAJTZDUUZGHJAL-RXMJFZDRSA-N
• XLogP: 3.85
• TPSA: 129.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.03
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(3-chlorophenyl)-2,2-difluoro-1-pyridin-3-ylethyl] N-[(2S)-1-hydroxy-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]hexan-2-yl]carbamate?

The IUPAC name of [(1S)-2-(3-chlorophenyl)-2,2-difluoro-1-pyridin-3-ylethyl] N-[(2S)-1-hydroxy-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]hexan-2-yl]carbamate (CID 167455496) is [(1S)-2-(3-chlorophenyl)-2,2-difluoro-1-pyridin-3-ylethyl] N-[(2S)-1-hydroxy-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]hexan-2-yl]carbamate.

What is the SMILES notation for [(1S)-2-(3-chlorophenyl)-2,2-difluoro-1-pyridin-3-ylethyl] N-[(2S)-1-hydroxy-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]hexan-2-yl]carbamate?

The canonical SMILES for [(1S)-2-(3-chlorophenyl)-2,2-difluoro-1-pyridin-3-ylethyl] N-[(2S)-1-hydroxy-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]hexan-2-yl]carbamate is CCCC[C@H](NC(=O)O[C@@H](c1cccnc1)C(F)(F)c1cccc(Cl)c1)C(O)N[C@H](C=O)C[C@@H]1CCNC1=O.

What is the InChIKey of [(1S)-2-(3-chlorophenyl)-2,2-difluoro-1-pyridin-3-ylethyl] N-[(2S)-1-hydroxy-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]hexan-2-yl]carbamate?

The InChIKey is DAJTZDUUZGHJAL-RXMJFZDRSA-N. The full InChI is InChI=1S/C27H33ClF2N4O5/c1-2-3-9-22(25(37)33-21(16-35)13-17-10-12-32-24(17)36)34-26(38)39-23(18-6-5-11-31-15-18)27(29,30)19-7-4-8-20(28)14-19/h4-8,11,14-17,21-23,25,33,37H,2-3,9-10,12-13H2,1H3,(H,32,36)(H,34,38)/t17-,21-,22-,23-,25?/m0/s1.

What are the key properties of [(1S)-2-(3-chlorophenyl)-2,2-difluoro-1-pyridin-3-ylethyl] N-[(2S)-1-hydroxy-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]hexan-2-yl]carbamate?

[(1S)-2-(3-chlorophenyl)-2,2-difluoro-1-pyridin-3-ylethyl] N-[(2S)-1-hydroxy-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]hexan-2-yl]carbamate has a molecular weight of 567.03 g/mol, XLogP of 3.85, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-(3-chlorophenyl)-2,2-difluoro-1-pyridin-3-ylethyl] N-[(2S)-1-hydroxy-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]hexan-2-yl]carbamate is sourced from PubChem (CID 167455496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).