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

C42H47N5O6 — CID 126418630

IUPAC(2R,3S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[2-(2-phenylethyl)-3H-benzimidazol-5-yl]pentanamide
SMILESCC[C@H](C)[C@@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1ccc2nc(CCc3ccccc3)[nH]c2c1
InChIInChI=1S/C42H47N5O6/c1-7-24(2)39(42(50)44-28-15-18-32-34(22-28)46-37(45-32)20-13-26-11-9-8-10-12-26)47-33-19-16-29-30(23-35(33)49)31(43-25(3)48)17-14-27-21-36(51-4)40(52-5)41(53-6)38(27)29/h8-12,15-16,18-19,21-24,31,39H,7,13-14,17,20H2,1-6H3,(H,43,48)(H,44,50)(H,45,46)(H,47,49)/t24-,31+,39+/m0/s1
InChIKeyUJMRFMVRHLFUPD-KHZJDHKHSA-N
MW717.87 g/mol
LogP6.99
Rot. Bonds13

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

(2R,3S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[2-(2-phenylethyl)-3H-benzimidazol-5-yl]pentanamide (PubChem CID 126418630) has the molecular formula C42H47N5O6 and a molecular weight of 717.87 g/mol. Its IUPAC name is (2R,3S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[2-(2-phenylethyl)-3H-benzimidazol-5-yl]pentanamide.

Molecular Properties

Compound Name(2R,3S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[2-(2-phenylethyl)-3H-benzimidazol-5-yl]pentanamide
PubChem CID126418630
Molecular FormulaC42H47N5O6
Molecular Weight717.87 g/mol
Exact Mass717.35
IUPAC Name(2R,3S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[2-(2-phenylethyl)-3H-benzimidazol-5-yl]pentanamide
SMILESCC[C@H](C)[C@@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1ccc2nc(CCc3ccccc3)[nH]c2c1
InChIInChI=1S/C42H47N5O6/c1-7-24(2)39(42(50)44-28-15-18-32-34(22-28)46-37(45-32)20-13-26-11-9-8-10-12-26)47-33-19-16-29-30(23-35(33)49)31(43-25(3)48)17-14-27-21-36(51-4)40(52-5)41(53-6)38(27)29/h8-12,15-16,18-19,21-24,31,39H,7,13-14,17,20H2,1-6H3,(H,43,48)(H,44,50)(H,45,46)(H,47,49)/t24-,31+,39+/m0/s1
InChIKeyUJMRFMVRHLFUPD-KHZJDHKHSA-N
XLogP6.99
TPSA143.67 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.87
LogP ≤ 56.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2R,3S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[2-(2-phenylethyl)-3H-benzimidazol-5-yl]pentanamide with MolForge

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

Launch Full Analysis

Related Compounds

(2R,3S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]pentanamide
CID 126417603
2-[(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]propanamide
CID 122169695
(2S,3R)-N-(4-acetamidophenyl)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylpentanamide
CID 75492495
(2S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methyl-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]pentanamide
CID 126418386
(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methyl-N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]pentanamide
CID 126418387
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-benzyl-3-methylpentanamide
CID 162919435
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-(3,4,5-trimethoxyphenyl)pentanamide
CID 110209957
(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(1H-benzimidazol-2-yl)ethyl]propanamide
CID 75491284
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[1-(1H-benzimidazol-2-yl)ethyl]-3-methylpentanamide
CID 163093219
(2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methyl-N-(2-propan-2-yl-3H-benzimidazol-5-yl)pentanamide
CID 126418469
(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[5-(1H-benzimidazol-2-yl)pentyl]propanamide
CID 127253620
(2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(2-methoxyphenyl)ethyl]-3-methylpentanamide
CID 75492594

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[2-(2-phenylethyl)-3H-benzimidazol-5-yl]pentanamide?
The IUPAC name of (2R,3S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[2-(2-phenylethyl)-3H-benzimidazol-5-yl]pentanamide (CID 126418630) is (2R,3S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[2-(2-phenylethyl)-3H-benzimidazol-5-yl]pentanamide.
What is the SMILES notation for (2R,3S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[2-(2-phenylethyl)-3H-benzimidazol-5-yl]pentanamide?
The canonical SMILES for (2R,3S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[2-(2-phenylethyl)-3H-benzimidazol-5-yl]pentanamide is CC[C@H](C)[C@@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1ccc2nc(CCc3ccccc3)[nH]c2c1.
What is the InChIKey of (2R,3S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[2-(2-phenylethyl)-3H-benzimidazol-5-yl]pentanamide?
The InChIKey is UJMRFMVRHLFUPD-KHZJDHKHSA-N. The full InChI is InChI=1S/C42H47N5O6/c1-7-24(2)39(42(50)44-28-15-18-32-34(22-28)46-37(45-32)20-13-26-11-9-8-10-12-26)47-33-19-16-29-30(23-35(33)49)31(43-25(3)48)17-14-27-21-36(51-4)40(52-5)41(53-6)38(27)29/h8-12,15-16,18-19,21-24,31,39H,7,13-14,17,20H2,1-6H3,(H,43,48)(H,44,50)(H,45,46)(H,47,49)/t24-,31+,39+/m0/s1.
What are the key properties of (2R,3S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[2-(2-phenylethyl)-3H-benzimidazol-5-yl]pentanamide?
(2R,3S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[2-(2-phenylethyl)-3H-benzimidazol-5-yl]pentanamide has a molecular weight of 717.87 g/mol, XLogP of 6.99, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[2-(2-phenylethyl)-3H-benzimidazol-5-yl]pentanamide is sourced from PubChem (CID 126418630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).