N-[(3R,6S,9S,12S,19S)-3-benzyl-9-ethyl-6-[(1R)-1-hydroxyethyl]-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]-5-(2-chlorophenyl)furan-2-carboxamide

C39H47ClN6O8 — CID 135112904

About N-[(3R,6S,9S,12S,19S)-3-benzyl-9-ethyl-6-[(1R)-1-hydroxyethyl]-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]-5-(2-chlorophenyl)furan-2-carboxamide

N-[(3R,6S,9S,12S,19S)-3-benzyl-9-ethyl-6-[(1R)-1-hydroxyethyl]-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]-5-(2-chlorophenyl)furan-2-carboxamide (PubChem CID 135112904) has the molecular formula C39H47ClN6O8 and a molecular weight of 763.29 g/mol. Its IUPAC name is N-[(3R,6S,9S,12S,19S)-3-benzyl-9-ethyl-6-[(1R)-1-hydroxyethyl]-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]-5-(2-chlorophenyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(3R,6S,9S,12S,19S)-3-benzyl-9-ethyl-6-[(1R)-1-hydroxyethyl]-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]-5-(2-chlorophenyl)furan-2-carboxamide
• PubChem CID: 135112904
• Molecular Formula: C39H47ClN6O8
• Molecular Weight: 763.29 g/mol
• Exact Mass: 762.31
• IUPAC Name: N-[(3R,6S,9S,12S,19S)-3-benzyl-9-ethyl-6-[(1R)-1-hydroxyethyl]-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]-5-(2-chlorophenyl)furan-2-carboxamide
• SMILES: CC[C@@H]1NC(=O)[C@@H](NC(=O)c2ccc(-c3ccccc3Cl)o2)CCCCNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O
• InChI: InChI=1S/C39H47ClN6O8/c1-3-27-34(48)45-33(23(2)47)38(52)44-29(22-24-12-5-4-6-13-24)39(53)46-21-11-17-30(46)36(50)41-20-10-9-16-28(35(49)42-27)43-37(51)32-19-18-31(54-32)25-14-7-8-15-26(25)40/h4-8,12-15,18-19,23,27-30,33,47H,3,9-11,16-17,20-22H2,1-2H3,(H,41,50)(H,42,49)(H,43,51)(H,44,52)(H,45,48)/t23-,27+,28+,29-,30+,33+/m1/s1
• InChIKey: SNSWBHOHNKRWSP-OSBUSCMLSA-N
• XLogP: 2.48
• TPSA: 199.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.29
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S,9S,12S,19S)-3-benzyl-9-ethyl-6-[(1R)-1-hydroxyethyl]-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]-5-(2-chlorophenyl)furan-2-carboxamide?

The IUPAC name of N-[(3R,6S,9S,12S,19S)-3-benzyl-9-ethyl-6-[(1R)-1-hydroxyethyl]-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]-5-(2-chlorophenyl)furan-2-carboxamide (CID 135112904) is N-[(3R,6S,9S,12S,19S)-3-benzyl-9-ethyl-6-[(1R)-1-hydroxyethyl]-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]-5-(2-chlorophenyl)furan-2-carboxamide.

What is the SMILES notation for N-[(3R,6S,9S,12S,19S)-3-benzyl-9-ethyl-6-[(1R)-1-hydroxyethyl]-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]-5-(2-chlorophenyl)furan-2-carboxamide?

The canonical SMILES for N-[(3R,6S,9S,12S,19S)-3-benzyl-9-ethyl-6-[(1R)-1-hydroxyethyl]-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]-5-(2-chlorophenyl)furan-2-carboxamide is CC[C@@H]1NC(=O)[C@@H](NC(=O)c2ccc(-c3ccccc3Cl)o2)CCCCNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O.

What is the InChIKey of N-[(3R,6S,9S,12S,19S)-3-benzyl-9-ethyl-6-[(1R)-1-hydroxyethyl]-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]-5-(2-chlorophenyl)furan-2-carboxamide?

The InChIKey is SNSWBHOHNKRWSP-OSBUSCMLSA-N. The full InChI is InChI=1S/C39H47ClN6O8/c1-3-27-34(48)45-33(23(2)47)38(52)44-29(22-24-12-5-4-6-13-24)39(53)46-21-11-17-30(46)36(50)41-20-10-9-16-28(35(49)42-27)43-37(51)32-19-18-31(54-32)25-14-7-8-15-26(25)40/h4-8,12-15,18-19,23,27-30,33,47H,3,9-11,16-17,20-22H2,1-2H3,(H,41,50)(H,42,49)(H,43,51)(H,44,52)(H,45,48)/t23-,27+,28+,29-,30+,33+/m1/s1.

What are the key properties of N-[(3R,6S,9S,12S,19S)-3-benzyl-9-ethyl-6-[(1R)-1-hydroxyethyl]-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]-5-(2-chlorophenyl)furan-2-carboxamide?

N-[(3R,6S,9S,12S,19S)-3-benzyl-9-ethyl-6-[(1R)-1-hydroxyethyl]-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]-5-(2-chlorophenyl)furan-2-carboxamide has a molecular weight of 763.29 g/mol, XLogP of 2.48, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,6S,9S,12S,19S)-3-benzyl-9-ethyl-6-[(1R)-1-hydroxyethyl]-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]-5-(2-chlorophenyl)furan-2-carboxamide is sourced from PubChem (CID 135112904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).