2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]acetamide

C34H39N5O6 — CID 75491391

IUPAC2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]acetamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)Nc3ccc4nc(CC(C)C)[nH]c4c3)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIInChI=1S/C34H39N5O6/c1-18(2)13-30-38-25-11-8-21(15-27(25)39-30)37-31(42)17-35-26-12-9-22-23(16-28(26)41)24(36-19(3)40)10-7-20-14-29(43-4)33(44-5)34(45-6)32(20)22/h8-9,11-12,14-16,18,24H,7,10,13,17H2,1-6H3,(H,35,41)(H,36,40)(H,37,42)(H,38,39)/t24-/m0/s1
InChIKeyWHBNPIZYXNLZDH-DEOSSOPVSA-N
MW613.72 g/mol
LogP4.99
Rot. Bonds10

About 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]acetamide

2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]acetamide (PubChem CID 75491391) has the molecular formula C34H39N5O6 and a molecular weight of 613.72 g/mol. Its IUPAC name is 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]acetamide.

Molecular Properties

Compound Name2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]acetamide
PubChem CID75491391
Molecular FormulaC34H39N5O6
Molecular Weight613.72 g/mol
Exact Mass613.29
IUPAC Name2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]acetamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)Nc3ccc4nc(CC(C)C)[nH]c4c3)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIInChI=1S/C34H39N5O6/c1-18(2)13-30-38-25-11-8-21(15-27(25)39-30)37-31(42)17-35-26-12-9-22-23(16-28(26)41)24(36-19(3)40)10-7-20-14-29(43-4)33(44-5)34(45-6)32(20)22/h8-9,11-12,14-16,18,24H,7,10,13,17H2,1-6H3,(H,35,41)(H,36,40)(H,37,42)(H,38,39)/t24-/m0/s1
InChIKeyWHBNPIZYXNLZDH-DEOSSOPVSA-N
XLogP4.99
TPSA143.67 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.72
LogP ≤ 54.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]acetamide 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 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]acetamide?
The IUPAC name of 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]acetamide (CID 75491391) is 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]acetamide.
What is the SMILES notation for 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]acetamide?
The canonical SMILES for 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]acetamide is COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)Nc3ccc4nc(CC(C)C)[nH]c4c3)c(=O)cc1[C@@H](NC(C)=O)CC2.
What is the InChIKey of 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]acetamide?
The InChIKey is WHBNPIZYXNLZDH-DEOSSOPVSA-N. The full InChI is InChI=1S/C34H39N5O6/c1-18(2)13-30-38-25-11-8-21(15-27(25)39-30)37-31(42)17-35-26-12-9-22-23(16-28(26)41)24(36-19(3)40)10-7-20-14-29(43-4)33(44-5)34(45-6)32(20)22/h8-9,11-12,14-16,18,24H,7,10,13,17H2,1-6H3,(H,35,41)(H,36,40)(H,37,42)(H,38,39)/t24-/m0/s1.
What are the key properties of 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]acetamide?
2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]acetamide has a molecular weight of 613.72 g/mol, XLogP of 4.99, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]acetamide is sourced from PubChem (CID 75491391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).