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-chloro-2-methoxybenzamide

C36H47ClN6O8 — CID 135112854

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-chloro-2-methoxybenzamide

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-chloro-2-methoxybenzamide (PubChem CID 135112854) has the molecular formula C36H47ClN6O8 and a molecular weight of 727.26 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-chloro-2-methoxybenzamide.

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-chloro-2-methoxybenzamide
• PubChem CID: 135112854
• Molecular Formula: C36H47ClN6O8
• Molecular Weight: 727.26 g/mol
• Exact Mass: 726.31
• 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-chloro-2-methoxybenzamide
• SMILES: CC[C@@H]1NC(=O)[C@@H](NC(=O)c2cc(Cl)ccc2OC)CCCCNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O
• InChI: InChI=1S/C36H47ClN6O8/c1-4-25-32(46)42-30(21(2)44)35(49)41-27(19-22-11-6-5-7-12-22)36(50)43-18-10-14-28(43)34(48)38-17-9-8-13-26(33(47)39-25)40-31(45)24-20-23(37)15-16-29(24)51-3/h5-7,11-12,15-16,20-21,25-28,30,44H,4,8-10,13-14,17-19H2,1-3H3,(H,38,48)(H,39,47)(H,40,45)(H,41,49)(H,42,46)/t21-,25+,26+,27-,28+,30+/m1/s1
• InChIKey: HZLCBJZVRAFCFH-MWCGXFCRSA-N
• XLogP: 1.23
• TPSA: 195.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.26
LogP ≤ 5	1.23
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-chloro-2-methoxybenzamide?

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-chloro-2-methoxybenzamide (CID 135112854) 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-chloro-2-methoxybenzamide.

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-chloro-2-methoxybenzamide?

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-chloro-2-methoxybenzamide is CC[C@@H]1NC(=O)[C@@H](NC(=O)c2cc(Cl)ccc2OC)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-chloro-2-methoxybenzamide?

The InChIKey is HZLCBJZVRAFCFH-MWCGXFCRSA-N. The full InChI is InChI=1S/C36H47ClN6O8/c1-4-25-32(46)42-30(21(2)44)35(49)41-27(19-22-11-6-5-7-12-22)36(50)43-18-10-14-28(43)34(48)38-17-9-8-13-26(33(47)39-25)40-31(45)24-20-23(37)15-16-29(24)51-3/h5-7,11-12,15-16,20-21,25-28,30,44H,4,8-10,13-14,17-19H2,1-3H3,(H,38,48)(H,39,47)(H,40,45)(H,41,49)(H,42,46)/t21-,25+,26+,27-,28+,30+/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-chloro-2-methoxybenzamide?

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-chloro-2-methoxybenzamide has a molecular weight of 727.26 g/mol, XLogP of 1.23, 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-chloro-2-methoxybenzamide is sourced from PubChem (CID 135112854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).