N-[(4S,7R,10S,13R,16S)-4-benzyl-10-[(1R)-1-hydroxyethyl]-13-methyl-6,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-1H-indole-5-carboxamide

C39H46N6O7 — CID 135116584

About N-[(4S,7R,10S,13R,16S)-4-benzyl-10-[(1R)-1-hydroxyethyl]-13-methyl-6,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-1H-indole-5-carboxamide

N-[(4S,7R,10S,13R,16S)-4-benzyl-10-[(1R)-1-hydroxyethyl]-13-methyl-6,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-1H-indole-5-carboxamide (PubChem CID 135116584) has the molecular formula C39H46N6O7 and a molecular weight of 710.83 g/mol. Its IUPAC name is N-[(4S,7R,10S,13R,16S)-4-benzyl-10-[(1R)-1-hydroxyethyl]-13-methyl-6,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-1H-indole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(4S,7R,10S,13R,16S)-4-benzyl-10-[(1R)-1-hydroxyethyl]-13-methyl-6,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-1H-indole-5-carboxamide
• PubChem CID: 135116584
• Molecular Formula: C39H46N6O7
• Molecular Weight: 710.83 g/mol
• Exact Mass: 710.34
• IUPAC Name: N-[(4S,7R,10S,13R,16S)-4-benzyl-10-[(1R)-1-hydroxyethyl]-13-methyl-6,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-1H-indole-5-carboxamide
• SMILES: CC(C)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)c2ccc3[nH]ccc3c2)Cc2ccc(cc2)OC[C@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C39H46N6O7/c1-22(2)33-38(50)42-29(18-25-8-6-5-7-9-25)21-52-30-13-10-26(11-14-30)19-32(43-36(48)28-12-15-31-27(20-28)16-17-40-31)37(49)41-23(3)35(47)45-34(24(4)46)39(51)44-33/h5-17,20,22-24,29,32-34,40,46H,18-19,21H2,1-4H3,(H,41,49)(H,42,50)(H,43,48)(H,44,51)(H,45,47)/t23-,24-,29+,32+,33-,34+/m1/s1
• InChIKey: ULRPIHDBFBDCCN-TXZVJXHUSA-N
• XLogP: 2.14
• TPSA: 190.75 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.83
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'crown_ether', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4S,7R,10S,13R,16S)-4-benzyl-10-[(1R)-1-hydroxyethyl]-13-methyl-6,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-1H-indole-5-carboxamide?

The IUPAC name of N-[(4S,7R,10S,13R,16S)-4-benzyl-10-[(1R)-1-hydroxyethyl]-13-methyl-6,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-1H-indole-5-carboxamide (CID 135116584) is N-[(4S,7R,10S,13R,16S)-4-benzyl-10-[(1R)-1-hydroxyethyl]-13-methyl-6,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-1H-indole-5-carboxamide.

What is the SMILES notation for N-[(4S,7R,10S,13R,16S)-4-benzyl-10-[(1R)-1-hydroxyethyl]-13-methyl-6,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-1H-indole-5-carboxamide?

The canonical SMILES for N-[(4S,7R,10S,13R,16S)-4-benzyl-10-[(1R)-1-hydroxyethyl]-13-methyl-6,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-1H-indole-5-carboxamide is CC(C)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)c2ccc3[nH]ccc3c2)Cc2ccc(cc2)OC[C@H](Cc2ccccc2)NC1=O.

What is the InChIKey of N-[(4S,7R,10S,13R,16S)-4-benzyl-10-[(1R)-1-hydroxyethyl]-13-methyl-6,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-1H-indole-5-carboxamide?

The InChIKey is ULRPIHDBFBDCCN-TXZVJXHUSA-N. The full InChI is InChI=1S/C39H46N6O7/c1-22(2)33-38(50)42-29(18-25-8-6-5-7-9-25)21-52-30-13-10-26(11-14-30)19-32(43-36(48)28-12-15-31-27(20-28)16-17-40-31)37(49)41-23(3)35(47)45-34(24(4)46)39(51)44-33/h5-17,20,22-24,29,32-34,40,46H,18-19,21H2,1-4H3,(H,41,49)(H,42,50)(H,43,48)(H,44,51)(H,45,47)/t23-,24-,29+,32+,33-,34+/m1/s1.

What are the key properties of N-[(4S,7R,10S,13R,16S)-4-benzyl-10-[(1R)-1-hydroxyethyl]-13-methyl-6,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-1H-indole-5-carboxamide?

N-[(4S,7R,10S,13R,16S)-4-benzyl-10-[(1R)-1-hydroxyethyl]-13-methyl-6,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-1H-indole-5-carboxamide has a molecular weight of 710.83 g/mol, XLogP of 2.14, 6 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S,7R,10S,13R,16S)-4-benzyl-10-[(1R)-1-hydroxyethyl]-13-methyl-6,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-1H-indole-5-carboxamide is sourced from PubChem (CID 135116584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).