N-[(3R,6S,9R,12S,19S,21R)-21-hydroxy-6-(1H-indol-3-ylmethyl)-9-methyl-3-(2-methylpropyl)-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]-2,3-dihydro-1H-indene-2-carboxamide

C41H53N7O7 — CID 135088349

About N-[(3R,6S,9R,12S,19S,21R)-21-hydroxy-6-(1H-indol-3-ylmethyl)-9-methyl-3-(2-methylpropyl)-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]-2,3-dihydro-1H-indene-2-carboxamide

N-[(3R,6S,9R,12S,19S,21R)-21-hydroxy-6-(1H-indol-3-ylmethyl)-9-methyl-3-(2-methylpropyl)-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]-2,3-dihydro-1H-indene-2-carboxamide (PubChem CID 135088349) has the molecular formula C41H53N7O7 and a molecular weight of 755.92 g/mol. Its IUPAC name is N-[(3R,6S,9R,12S,19S,21R)-21-hydroxy-6-(1H-indol-3-ylmethyl)-9-methyl-3-(2-methylpropyl)-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]-2,3-dihydro-1H-indene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(3R,6S,9R,12S,19S,21R)-21-hydroxy-6-(1H-indol-3-ylmethyl)-9-methyl-3-(2-methylpropyl)-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]-2,3-dihydro-1H-indene-2-carboxamide
• PubChem CID: 135088349
• Molecular Formula: C41H53N7O7
• Molecular Weight: 755.92 g/mol
• Exact Mass: 755.40
• IUPAC Name: N-[(3R,6S,9R,12S,19S,21R)-21-hydroxy-6-(1H-indol-3-ylmethyl)-9-methyl-3-(2-methylpropyl)-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]-2,3-dihydro-1H-indene-2-carboxamide
• SMILES: CC(C)C[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)C2Cc3ccccc3C2)CCCCNC(=O)[C@@H]2C[C@@H](O)CN2C1=O
• InChI: InChI=1S/C41H53N7O7/c1-23(2)16-34-41(55)48-22-29(49)20-35(48)40(54)42-15-9-8-14-32(45-37(51)27-17-25-10-4-5-11-26(25)18-27)38(52)44-24(3)36(50)46-33(39(53)47-34)19-28-21-43-31-13-7-6-12-30(28)31/h4-7,10-13,21,23-24,27,29,32-35,43,49H,8-9,14-20,22H2,1-3H3,(H,42,54)(H,44,52)(H,45,51)(H,46,50)(H,47,53)/t24-,29-,32+,33+,34-,35+/m1/s1
• InChIKey: RAZZRXSZNRRIRB-WPFMDFIWSA-N
• XLogP: 1.39
• TPSA: 201.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.92
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S,9R,12S,19S,21R)-21-hydroxy-6-(1H-indol-3-ylmethyl)-9-methyl-3-(2-methylpropyl)-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]-2,3-dihydro-1H-indene-2-carboxamide?

The IUPAC name of N-[(3R,6S,9R,12S,19S,21R)-21-hydroxy-6-(1H-indol-3-ylmethyl)-9-methyl-3-(2-methylpropyl)-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]-2,3-dihydro-1H-indene-2-carboxamide (CID 135088349) is N-[(3R,6S,9R,12S,19S,21R)-21-hydroxy-6-(1H-indol-3-ylmethyl)-9-methyl-3-(2-methylpropyl)-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]-2,3-dihydro-1H-indene-2-carboxamide.

What is the SMILES notation for N-[(3R,6S,9R,12S,19S,21R)-21-hydroxy-6-(1H-indol-3-ylmethyl)-9-methyl-3-(2-methylpropyl)-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]-2,3-dihydro-1H-indene-2-carboxamide?

The canonical SMILES for N-[(3R,6S,9R,12S,19S,21R)-21-hydroxy-6-(1H-indol-3-ylmethyl)-9-methyl-3-(2-methylpropyl)-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]-2,3-dihydro-1H-indene-2-carboxamide is CC(C)C[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)C2Cc3ccccc3C2)CCCCNC(=O)[C@@H]2C[C@@H](O)CN2C1=O.

What is the InChIKey of N-[(3R,6S,9R,12S,19S,21R)-21-hydroxy-6-(1H-indol-3-ylmethyl)-9-methyl-3-(2-methylpropyl)-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]-2,3-dihydro-1H-indene-2-carboxamide?

The InChIKey is RAZZRXSZNRRIRB-WPFMDFIWSA-N. The full InChI is InChI=1S/C41H53N7O7/c1-23(2)16-34-41(55)48-22-29(49)20-35(48)40(54)42-15-9-8-14-32(45-37(51)27-17-25-10-4-5-11-26(25)18-27)38(52)44-24(3)36(50)46-33(39(53)47-34)19-28-21-43-31-13-7-6-12-30(28)31/h4-7,10-13,21,23-24,27,29,32-35,43,49H,8-9,14-20,22H2,1-3H3,(H,42,54)(H,44,52)(H,45,51)(H,46,50)(H,47,53)/t24-,29-,32+,33+,34-,35+/m1/s1.

What are the key properties of N-[(3R,6S,9R,12S,19S,21R)-21-hydroxy-6-(1H-indol-3-ylmethyl)-9-methyl-3-(2-methylpropyl)-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]-2,3-dihydro-1H-indene-2-carboxamide?

N-[(3R,6S,9R,12S,19S,21R)-21-hydroxy-6-(1H-indol-3-ylmethyl)-9-methyl-3-(2-methylpropyl)-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]-2,3-dihydro-1H-indene-2-carboxamide has a molecular weight of 755.92 g/mol, XLogP of 1.39, 6 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,6S,9R,12S,19S,21R)-21-hydroxy-6-(1H-indol-3-ylmethyl)-9-methyl-3-(2-methylpropyl)-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]-2,3-dihydro-1H-indene-2-carboxamide is sourced from PubChem (CID 135088349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).