(3S,6S,9S,12S,15S,21S)-3,9-dibenzyl-12-(1H-imidazol-5-ylmethyl)-6-methyl-15-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone

C40H51N9O7 — CID 10327838

IUPAC(3S,6S,9S,12S,15S,21S)-3,9-dibenzyl-12-(1H-imidazol-5-ylmethyl)-6-methyl-15-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
SMILESCC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIInChI=1S/C40H51N9O7/c1-24(2)17-29-37(53)47-31(20-28-21-41-23-43-28)38(54)46-30(18-26-11-6-4-7-12-26)36(52)44-25(3)35(51)48-32(19-27-13-8-5-9-14-27)40(56)49-16-10-15-33(49)39(55)42-22-34(50)45-29/h4-9,11-14,21,23-25,29-33H,10,15-20,22H2,1-3H3,(H,41,43)(H,42,55)(H,44,52)(H,45,50)(H,46,54)(H,47,53)(H,48,51)/t25-,29-,30-,31-,32-,33-/m0/s1
InChIKeyXROZPEWVOVZNTE-YXKTVTGNSA-N
MW769.90 g/mol
LogP0.05
Rot. Bonds8

About (3S,6S,9S,12S,15S,21S)-3,9-dibenzyl-12-(1H-imidazol-5-ylmethyl)-6-methyl-15-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone

(3S,6S,9S,12S,15S,21S)-3,9-dibenzyl-12-(1H-imidazol-5-ylmethyl)-6-methyl-15-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone (PubChem CID 10327838) has the molecular formula C40H51N9O7 and a molecular weight of 769.90 g/mol. Its IUPAC name is (3S,6S,9S,12S,15S,21S)-3,9-dibenzyl-12-(1H-imidazol-5-ylmethyl)-6-methyl-15-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone.

Molecular Properties

Compound Name(3S,6S,9S,12S,15S,21S)-3,9-dibenzyl-12-(1H-imidazol-5-ylmethyl)-6-methyl-15-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
PubChem CID10327838
Molecular FormulaC40H51N9O7
Molecular Weight769.90 g/mol
Exact Mass769.39
IUPAC Name(3S,6S,9S,12S,15S,21S)-3,9-dibenzyl-12-(1H-imidazol-5-ylmethyl)-6-methyl-15-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
SMILESCC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIInChI=1S/C40H51N9O7/c1-24(2)17-29-37(53)47-31(20-28-21-41-23-43-28)38(54)46-30(18-26-11-6-4-7-12-26)36(52)44-25(3)35(51)48-32(19-27-13-8-5-9-14-27)40(56)49-16-10-15-33(49)39(55)42-22-34(50)45-29/h4-9,11-14,21,23-25,29-33H,10,15-20,22H2,1-3H3,(H,41,43)(H,42,55)(H,44,52)(H,45,50)(H,46,54)(H,47,53)(H,48,51)/t25-,29-,30-,31-,32-,33-/m0/s1
InChIKeyXROZPEWVOVZNTE-YXKTVTGNSA-N
XLogP0.05
TPSA223.59 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.90
LogP ≤ 50.05
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze (3S,6S,9S,12S,15S,21S)-3,9-dibenzyl-12-(1H-imidazol-5-ylmethyl)-6-methyl-15-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,15S,21S)-3,9-dibenzyl-12-(1H-imidazol-5-ylmethyl)-6-methyl-15-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone?
The IUPAC name of (3S,6S,9S,12S,15S,21S)-3,9-dibenzyl-12-(1H-imidazol-5-ylmethyl)-6-methyl-15-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone (CID 10327838) is (3S,6S,9S,12S,15S,21S)-3,9-dibenzyl-12-(1H-imidazol-5-ylmethyl)-6-methyl-15-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone.
What is the SMILES notation for (3S,6S,9S,12S,15S,21S)-3,9-dibenzyl-12-(1H-imidazol-5-ylmethyl)-6-methyl-15-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone?
The canonical SMILES for (3S,6S,9S,12S,15S,21S)-3,9-dibenzyl-12-(1H-imidazol-5-ylmethyl)-6-methyl-15-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone is CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O.
What is the InChIKey of (3S,6S,9S,12S,15S,21S)-3,9-dibenzyl-12-(1H-imidazol-5-ylmethyl)-6-methyl-15-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone?
The InChIKey is XROZPEWVOVZNTE-YXKTVTGNSA-N. The full InChI is InChI=1S/C40H51N9O7/c1-24(2)17-29-37(53)47-31(20-28-21-41-23-43-28)38(54)46-30(18-26-11-6-4-7-12-26)36(52)44-25(3)35(51)48-32(19-27-13-8-5-9-14-27)40(56)49-16-10-15-33(49)39(55)42-22-34(50)45-29/h4-9,11-14,21,23-25,29-33H,10,15-20,22H2,1-3H3,(H,41,43)(H,42,55)(H,44,52)(H,45,50)(H,46,54)(H,47,53)(H,48,51)/t25-,29-,30-,31-,32-,33-/m0/s1.
What are the key properties of (3S,6S,9S,12S,15S,21S)-3,9-dibenzyl-12-(1H-imidazol-5-ylmethyl)-6-methyl-15-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone?
(3S,6S,9S,12S,15S,21S)-3,9-dibenzyl-12-(1H-imidazol-5-ylmethyl)-6-methyl-15-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone has a molecular weight of 769.90 g/mol, XLogP of 0.05, 8 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,12S,15S,21S)-3,9-dibenzyl-12-(1H-imidazol-5-ylmethyl)-6-methyl-15-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone is sourced from PubChem (CID 10327838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).