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]-1-methylindazole-3-carboxamide

C37H48N8O7 — CID 135098510

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]-1-methylindazole-3-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]-1-methylindazole-3-carboxamide (PubChem CID 135098510) has the molecular formula C37H48N8O7 and a molecular weight of 716.84 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]-1-methylindazole-3-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]-1-methylindazole-3-carboxamide
• PubChem CID: 135098510
• Molecular Formula: C37H48N8O7
• Molecular Weight: 716.84 g/mol
• Exact Mass: 716.36
• 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]-1-methylindazole-3-carboxamide
• SMILES: CC[C@@H]1NC(=O)[C@@H](NC(=O)c2nn(C)c3ccccc23)CCCCNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O
• InChI: InChI=1S/C37H48N8O7/c1-4-25-32(47)42-30(22(2)46)35(50)41-27(21-23-13-6-5-7-14-23)37(52)45-20-12-18-29(45)34(49)38-19-11-10-16-26(33(48)39-25)40-36(51)31-24-15-8-9-17-28(24)44(3)43-31/h5-9,13-15,17,22,25-27,29-30,46H,4,10-12,16,18-21H2,1-3H3,(H,38,49)(H,39,48)(H,40,51)(H,41,50)(H,42,47)/t22-,25+,26+,27-,29+,30+/m1/s1
• InChIKey: ITZBTUGKEMESOS-IGEUTNTGSA-N
• XLogP: 0.45
• TPSA: 203.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.84
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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]-1-methylindazole-3-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]-1-methylindazole-3-carboxamide (CID 135098510) 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]-1-methylindazole-3-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]-1-methylindazole-3-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]-1-methylindazole-3-carboxamide is CC[C@@H]1NC(=O)[C@@H](NC(=O)c2nn(C)c3ccccc23)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]-1-methylindazole-3-carboxamide?

The InChIKey is ITZBTUGKEMESOS-IGEUTNTGSA-N. The full InChI is InChI=1S/C37H48N8O7/c1-4-25-32(47)42-30(22(2)46)35(50)41-27(21-23-13-6-5-7-14-23)37(52)45-20-12-18-29(45)34(49)38-19-11-10-16-26(33(48)39-25)40-36(51)31-24-15-8-9-17-28(24)44(3)43-31/h5-9,13-15,17,22,25-27,29-30,46H,4,10-12,16,18-21H2,1-3H3,(H,38,49)(H,39,48)(H,40,51)(H,41,50)(H,42,47)/t22-,25+,26+,27-,29+,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]-1-methylindazole-3-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]-1-methylindazole-3-carboxamide has a molecular weight of 716.84 g/mol, XLogP of 0.45, 6 rotatable bonds, 6 hydrogen bond donors, and 9 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]-1-methylindazole-3-carboxamide is sourced from PubChem (CID 135098510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).