(3S,6R,9S,12R)-3-benzyl-6-(1H-indol-3-ylmethyl)-9-[(4-methoxyphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

C35H37N5O5 — CID 44583388

IUPAC(3S,6R,9S,12R)-3-benzyl-6-(1H-indol-3-ylmethyl)-9-[(4-methoxyphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@H]3CCCN3C(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC2=O)cc1
InChIInChI=1S/C35H37N5O5/c1-45-25-15-13-23(14-16-25)18-28-32(41)37-29(20-24-21-36-27-11-6-5-10-26(24)27)33(42)39-30(19-22-8-3-2-4-9-22)35(44)40-17-7-12-31(40)34(43)38-28/h2-6,8-11,13-16,21,28-31,36H,7,12,17-20H2,1H3,(H,37,41)(H,38,43)(H,39,42)/t28-,29+,30-,31+/m0/s1
InChIKeyUWYXKSHDABLYGG-XFBWMNOSSA-N
MW607.71 g/mol
LogP2.66
Rot. Bonds7

About (3S,6R,9S,12R)-3-benzyl-6-(1H-indol-3-ylmethyl)-9-[(4-methoxyphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

(3S,6R,9S,12R)-3-benzyl-6-(1H-indol-3-ylmethyl)-9-[(4-methoxyphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (PubChem CID 44583388) has the molecular formula C35H37N5O5 and a molecular weight of 607.71 g/mol. Its IUPAC name is (3S,6R,9S,12R)-3-benzyl-6-(1H-indol-3-ylmethyl)-9-[(4-methoxyphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3S,6R,9S,12R)-3-benzyl-6-(1H-indol-3-ylmethyl)-9-[(4-methoxyphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
PubChem CID44583388
Molecular FormulaC35H37N5O5
Molecular Weight607.71 g/mol
Exact Mass607.28
IUPAC Name(3S,6R,9S,12R)-3-benzyl-6-(1H-indol-3-ylmethyl)-9-[(4-methoxyphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@H]3CCCN3C(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC2=O)cc1
InChIInChI=1S/C35H37N5O5/c1-45-25-15-13-23(14-16-25)18-28-32(41)37-29(20-24-21-36-27-11-6-5-10-26(24)27)33(42)39-30(19-22-8-3-2-4-9-22)35(44)40-17-7-12-31(40)34(43)38-28/h2-6,8-11,13-16,21,28-31,36H,7,12,17-20H2,1H3,(H,37,41)(H,38,43)(H,39,42)/t28-,29+,30-,31+/m0/s1
InChIKeyUWYXKSHDABLYGG-XFBWMNOSSA-N
XLogP2.66
TPSA132.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.71
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (3S,6R,9S,12R)-3-benzyl-6-(1H-indol-3-ylmethyl)-9-[(4-methoxyphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12R)-3-benzyl-6-(1H-indol-3-ylmethyl)-9-[(4-methoxyphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?
The IUPAC name of (3S,6R,9S,12R)-3-benzyl-6-(1H-indol-3-ylmethyl)-9-[(4-methoxyphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (CID 44583388) is (3S,6R,9S,12R)-3-benzyl-6-(1H-indol-3-ylmethyl)-9-[(4-methoxyphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.
What is the SMILES notation for (3S,6R,9S,12R)-3-benzyl-6-(1H-indol-3-ylmethyl)-9-[(4-methoxyphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?
The canonical SMILES for (3S,6R,9S,12R)-3-benzyl-6-(1H-indol-3-ylmethyl)-9-[(4-methoxyphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is COc1ccc(C[C@@H]2NC(=O)[C@H]3CCCN3C(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC2=O)cc1.
What is the InChIKey of (3S,6R,9S,12R)-3-benzyl-6-(1H-indol-3-ylmethyl)-9-[(4-methoxyphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?
The InChIKey is UWYXKSHDABLYGG-XFBWMNOSSA-N. The full InChI is InChI=1S/C35H37N5O5/c1-45-25-15-13-23(14-16-25)18-28-32(41)37-29(20-24-21-36-27-11-6-5-10-26(24)27)33(42)39-30(19-22-8-3-2-4-9-22)35(44)40-17-7-12-31(40)34(43)38-28/h2-6,8-11,13-16,21,28-31,36H,7,12,17-20H2,1H3,(H,37,41)(H,38,43)(H,39,42)/t28-,29+,30-,31+/m0/s1.
What are the key properties of (3S,6R,9S,12R)-3-benzyl-6-(1H-indol-3-ylmethyl)-9-[(4-methoxyphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?
(3S,6R,9S,12R)-3-benzyl-6-(1H-indol-3-ylmethyl)-9-[(4-methoxyphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone has a molecular weight of 607.71 g/mol, XLogP of 2.66, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,9S,12R)-3-benzyl-6-(1H-indol-3-ylmethyl)-9-[(4-methoxyphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 44583388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).