(2S,4S)-5-[(2R)-4-[[5-(3-chlorophenyl)furan-2-yl]methyl]-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperazin-1-yl]-2-(furo[2,3-c]pyridin-2-ylmethyl)-4-hydroxy-N-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]pentanamide

C41H43ClF3N5O7 — CID 162578621

About (2S,4S)-5-[(2R)-4-[[5-(3-chlorophenyl)furan-2-yl]methyl]-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperazin-1-yl]-2-(furo[2,3-c]pyridin-2-ylmethyl)-4-hydroxy-N-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]pentanamide

(2S,4S)-5-[(2R)-4-[[5-(3-chlorophenyl)furan-2-yl]methyl]-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperazin-1-yl]-2-(furo[2,3-c]pyridin-2-ylmethyl)-4-hydroxy-N-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]pentanamide (PubChem CID 162578621) has the molecular formula C41H43ClF3N5O7 and a molecular weight of 810.27 g/mol. Its IUPAC name is (2S,4S)-5-[(2R)-4-[[5-(3-chlorophenyl)furan-2-yl]methyl]-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperazin-1-yl]-2-(furo[2,3-c]pyridin-2-ylmethyl)-4-hydroxy-N-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]pentanamide.

Molecular Properties

• Compound Name: (2S,4S)-5-[(2R)-4-[[5-(3-chlorophenyl)furan-2-yl]methyl]-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperazin-1-yl]-2-(furo[2,3-c]pyridin-2-ylmethyl)-4-hydroxy-N-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]pentanamide
• PubChem CID: 162578621
• Molecular Formula: C41H43ClF3N5O7
• Molecular Weight: 810.27 g/mol
• Exact Mass: 809.28
• IUPAC Name: (2S,4S)-5-[(2R)-4-[[5-(3-chlorophenyl)furan-2-yl]methyl]-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperazin-1-yl]-2-(furo[2,3-c]pyridin-2-ylmethyl)-4-hydroxy-N-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]pentanamide
• SMILES: O=C(C[C@@H]1CN(Cc2ccc(-c3cccc(Cl)c3)o2)CCN1C[C@@H](O)C[C@@H](Cc1cc2ccncc2o1)C(=O)N[C@H]1c2ccccc2OC[C@H]1O)NCC(F)(F)F
• InChI: InChI=1S/C41H43ClF3N5O7/c42-28-5-3-4-25(14-28)35-9-8-31(56-35)22-49-12-13-50(29(20-49)18-38(53)47-24-41(43,44)45)21-30(51)15-27(17-32-16-26-10-11-46-19-37(26)57-32)40(54)48-39-33-6-1-2-7-36(33)55-23-34(39)52/h1-11,14,16,19,27,29-30,34,39,51-52H,12-13,15,17-18,20-24H2,(H,47,53)(H,48,54)/t27-,29+,30-,34+,39-/m0/s1
• InChIKey: QKOJGDCUZMXFLC-YYYWTCQPSA-N
• XLogP: 5.52
• TPSA: 153.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.27
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-5-[(2R)-4-[[5-(3-chlorophenyl)furan-2-yl]methyl]-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperazin-1-yl]-2-(furo[2,3-c]pyridin-2-ylmethyl)-4-hydroxy-N-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]pentanamide?

The IUPAC name of (2S,4S)-5-[(2R)-4-[[5-(3-chlorophenyl)furan-2-yl]methyl]-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperazin-1-yl]-2-(furo[2,3-c]pyridin-2-ylmethyl)-4-hydroxy-N-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]pentanamide (CID 162578621) is (2S,4S)-5-[(2R)-4-[[5-(3-chlorophenyl)furan-2-yl]methyl]-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperazin-1-yl]-2-(furo[2,3-c]pyridin-2-ylmethyl)-4-hydroxy-N-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]pentanamide.

What is the SMILES notation for (2S,4S)-5-[(2R)-4-[[5-(3-chlorophenyl)furan-2-yl]methyl]-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperazin-1-yl]-2-(furo[2,3-c]pyridin-2-ylmethyl)-4-hydroxy-N-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]pentanamide?

The canonical SMILES for (2S,4S)-5-[(2R)-4-[[5-(3-chlorophenyl)furan-2-yl]methyl]-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperazin-1-yl]-2-(furo[2,3-c]pyridin-2-ylmethyl)-4-hydroxy-N-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]pentanamide is O=C(C[C@@H]1CN(Cc2ccc(-c3cccc(Cl)c3)o2)CCN1C[C@@H](O)C[C@@H](Cc1cc2ccncc2o1)C(=O)N[C@H]1c2ccccc2OC[C@H]1O)NCC(F)(F)F.

What is the InChIKey of (2S,4S)-5-[(2R)-4-[[5-(3-chlorophenyl)furan-2-yl]methyl]-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperazin-1-yl]-2-(furo[2,3-c]pyridin-2-ylmethyl)-4-hydroxy-N-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]pentanamide?

The InChIKey is QKOJGDCUZMXFLC-YYYWTCQPSA-N. The full InChI is InChI=1S/C41H43ClF3N5O7/c42-28-5-3-4-25(14-28)35-9-8-31(56-35)22-49-12-13-50(29(20-49)18-38(53)47-24-41(43,44)45)21-30(51)15-27(17-32-16-26-10-11-46-19-37(26)57-32)40(54)48-39-33-6-1-2-7-36(33)55-23-34(39)52/h1-11,14,16,19,27,29-30,34,39,51-52H,12-13,15,17-18,20-24H2,(H,47,53)(H,48,54)/t27-,29+,30-,34+,39-/m0/s1.

What are the key properties of (2S,4S)-5-[(2R)-4-[[5-(3-chlorophenyl)furan-2-yl]methyl]-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperazin-1-yl]-2-(furo[2,3-c]pyridin-2-ylmethyl)-4-hydroxy-N-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]pentanamide?

(2S,4S)-5-[(2R)-4-[[5-(3-chlorophenyl)furan-2-yl]methyl]-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperazin-1-yl]-2-(furo[2,3-c]pyridin-2-ylmethyl)-4-hydroxy-N-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]pentanamide has a molecular weight of 810.27 g/mol, XLogP of 5.52, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-5-[(2R)-4-[[5-(3-chlorophenyl)furan-2-yl]methyl]-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]piperazin-1-yl]-2-(furo[2,3-c]pyridin-2-ylmethyl)-4-hydroxy-N-[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]pentanamide is sourced from PubChem (CID 162578621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).