(1R,4S,7R,10R,13S,16S)-4-benzyl-7-(1H-indol-3-ylmethyl)-16-(2-methylpropyl)-13-(2-methylsulfanylethyl)-2,5,8,11,14,17,20-heptazabicyclo[8.8.4]docosane-3,6,9,12,15,18,21-heptone

C38H48N8O7S — CID 5311274

IUPAC(1R,4S,7R,10R,13S,16S)-4-benzyl-7-(1H-indol-3-ylmethyl)-16-(2-methylpropyl)-13-(2-methylsulfanylethyl)-2,5,8,11,14,17,20-heptazabicyclo[8.8.4]docosane-3,6,9,12,15,18,21-heptone
SMILESCSCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]2CNC(=O)C[C@@H](NC1=O)C(=O)N[C@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](Cc1ccccc1)C(=O)N2
InChIInChI=1S/C38H48N8O7S/c1-21(2)15-27-34(49)41-26(13-14-54-3)33(48)45-30-18-32(47)40-20-31(38(53)42-27)46-35(50)28(16-22-9-5-4-6-10-22)43-36(51)29(44-37(30)52)17-23-19-39-25-12-8-7-11-24(23)25/h4-12,19,21,26-31,39H,13-18,20H2,1-3H3,(H,40,47)(H,41,49)(H,42,53)(H,43,51)(H,44,52)(H,45,48)(H,46,50)/t26-,27-,28-,29+,30+,31+/m0/s1
InChIKeyCFDNUNSOUUFTQO-JYMVZIKVSA-N
MW760.92 g/mol
LogP0.19
Rot. Bonds9

About (1R,4S,7R,10R,13S,16S)-4-benzyl-7-(1H-indol-3-ylmethyl)-16-(2-methylpropyl)-13-(2-methylsulfanylethyl)-2,5,8,11,14,17,20-heptazabicyclo[8.8.4]docosane-3,6,9,12,15,18,21-heptone

(1R,4S,7R,10R,13S,16S)-4-benzyl-7-(1H-indol-3-ylmethyl)-16-(2-methylpropyl)-13-(2-methylsulfanylethyl)-2,5,8,11,14,17,20-heptazabicyclo[8.8.4]docosane-3,6,9,12,15,18,21-heptone (PubChem CID 5311274) has the molecular formula C38H48N8O7S and a molecular weight of 760.92 g/mol. Its IUPAC name is (1R,4S,7R,10R,13S,16S)-4-benzyl-7-(1H-indol-3-ylmethyl)-16-(2-methylpropyl)-13-(2-methylsulfanylethyl)-2,5,8,11,14,17,20-heptazabicyclo[8.8.4]docosane-3,6,9,12,15,18,21-heptone.

Molecular Properties

Compound Name(1R,4S,7R,10R,13S,16S)-4-benzyl-7-(1H-indol-3-ylmethyl)-16-(2-methylpropyl)-13-(2-methylsulfanylethyl)-2,5,8,11,14,17,20-heptazabicyclo[8.8.4]docosane-3,6,9,12,15,18,21-heptone
PubChem CID5311274
Molecular FormulaC38H48N8O7S
Molecular Weight760.92 g/mol
Exact Mass760.34
IUPAC Name(1R,4S,7R,10R,13S,16S)-4-benzyl-7-(1H-indol-3-ylmethyl)-16-(2-methylpropyl)-13-(2-methylsulfanylethyl)-2,5,8,11,14,17,20-heptazabicyclo[8.8.4]docosane-3,6,9,12,15,18,21-heptone
SMILESCSCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]2CNC(=O)C[C@@H](NC1=O)C(=O)N[C@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](Cc1ccccc1)C(=O)N2
InChIInChI=1S/C38H48N8O7S/c1-21(2)15-27-34(49)41-26(13-14-54-3)33(48)45-30-18-32(47)40-20-31(38(53)42-27)46-35(50)28(16-22-9-5-4-6-10-22)43-36(51)29(44-37(30)52)17-23-19-39-25-12-8-7-11-24(23)25/h4-12,19,21,26-31,39H,13-18,20H2,1-3H3,(H,40,47)(H,41,49)(H,42,53)(H,43,51)(H,44,52)(H,45,48)(H,46,50)/t26-,27-,28-,29+,30+,31+/m0/s1
InChIKeyCFDNUNSOUUFTQO-JYMVZIKVSA-N
XLogP0.19
TPSA219.49 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.92
LogP ≤ 50.19
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze (1R,4S,7R,10R,13S,16S)-4-benzyl-7-(1H-indol-3-ylmethyl)-16-(2-methylpropyl)-13-(2-methylsulfanylethyl)-2,5,8,11,14,17,20-heptazabicyclo[8.8.4]docosane-3,6,9,12,15,18,21-heptone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,7R,10R,13S,16S)-4-benzyl-7-(1H-indol-3-ylmethyl)-16-(2-methylpropyl)-13-(2-methylsulfanylethyl)-2,5,8,11,14,17,20-heptazabicyclo[8.8.4]docosane-3,6,9,12,15,18,21-heptone?
The IUPAC name of (1R,4S,7R,10R,13S,16S)-4-benzyl-7-(1H-indol-3-ylmethyl)-16-(2-methylpropyl)-13-(2-methylsulfanylethyl)-2,5,8,11,14,17,20-heptazabicyclo[8.8.4]docosane-3,6,9,12,15,18,21-heptone (CID 5311274) is (1R,4S,7R,10R,13S,16S)-4-benzyl-7-(1H-indol-3-ylmethyl)-16-(2-methylpropyl)-13-(2-methylsulfanylethyl)-2,5,8,11,14,17,20-heptazabicyclo[8.8.4]docosane-3,6,9,12,15,18,21-heptone.
What is the SMILES notation for (1R,4S,7R,10R,13S,16S)-4-benzyl-7-(1H-indol-3-ylmethyl)-16-(2-methylpropyl)-13-(2-methylsulfanylethyl)-2,5,8,11,14,17,20-heptazabicyclo[8.8.4]docosane-3,6,9,12,15,18,21-heptone?
The canonical SMILES for (1R,4S,7R,10R,13S,16S)-4-benzyl-7-(1H-indol-3-ylmethyl)-16-(2-methylpropyl)-13-(2-methylsulfanylethyl)-2,5,8,11,14,17,20-heptazabicyclo[8.8.4]docosane-3,6,9,12,15,18,21-heptone is CSCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]2CNC(=O)C[C@@H](NC1=O)C(=O)N[C@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](Cc1ccccc1)C(=O)N2.
What is the InChIKey of (1R,4S,7R,10R,13S,16S)-4-benzyl-7-(1H-indol-3-ylmethyl)-16-(2-methylpropyl)-13-(2-methylsulfanylethyl)-2,5,8,11,14,17,20-heptazabicyclo[8.8.4]docosane-3,6,9,12,15,18,21-heptone?
The InChIKey is CFDNUNSOUUFTQO-JYMVZIKVSA-N. The full InChI is InChI=1S/C38H48N8O7S/c1-21(2)15-27-34(49)41-26(13-14-54-3)33(48)45-30-18-32(47)40-20-31(38(53)42-27)46-35(50)28(16-22-9-5-4-6-10-22)43-36(51)29(44-37(30)52)17-23-19-39-25-12-8-7-11-24(23)25/h4-12,19,21,26-31,39H,13-18,20H2,1-3H3,(H,40,47)(H,41,49)(H,42,53)(H,43,51)(H,44,52)(H,45,48)(H,46,50)/t26-,27-,28-,29+,30+,31+/m0/s1.
What are the key properties of (1R,4S,7R,10R,13S,16S)-4-benzyl-7-(1H-indol-3-ylmethyl)-16-(2-methylpropyl)-13-(2-methylsulfanylethyl)-2,5,8,11,14,17,20-heptazabicyclo[8.8.4]docosane-3,6,9,12,15,18,21-heptone?
(1R,4S,7R,10R,13S,16S)-4-benzyl-7-(1H-indol-3-ylmethyl)-16-(2-methylpropyl)-13-(2-methylsulfanylethyl)-2,5,8,11,14,17,20-heptazabicyclo[8.8.4]docosane-3,6,9,12,15,18,21-heptone has a molecular weight of 760.92 g/mol, XLogP of 0.19, 9 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,7R,10R,13S,16S)-4-benzyl-7-(1H-indol-3-ylmethyl)-16-(2-methylpropyl)-13-(2-methylsulfanylethyl)-2,5,8,11,14,17,20-heptazabicyclo[8.8.4]docosane-3,6,9,12,15,18,21-heptone is sourced from PubChem (CID 5311274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).