(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]-3-methylbutanamide

C35H46N6O6 — CID 110207057

IUPAC(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]-3-methylbutanamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)Nc3n[nH]c(CCC4CCCC4)n3)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIInChI=1S/C35H46N6O6/c1-19(2)31(34(44)39-35-38-29(40-41-35)16-11-21-9-7-8-10-21)37-26-15-13-23-24(18-27(26)43)25(36-20(3)42)14-12-22-17-28(45-4)32(46-5)33(47-6)30(22)23/h13,15,17-19,21,25,31H,7-12,14,16H2,1-6H3,(H,36,42)(H,37,43)(H2,38,39,40,41,44)/t25-,31-/m0/s1
InChIKeySQNZABIPTKALOQ-FKAPRUDGSA-N
MW646.79 g/mol
LogP5.18
Rot. Bonds12

About (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]-3-methylbutanamide

(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]-3-methylbutanamide (PubChem CID 110207057) has the molecular formula C35H46N6O6 and a molecular weight of 646.79 g/mol. Its IUPAC name is (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]-3-methylbutanamide
PubChem CID110207057
Molecular FormulaC35H46N6O6
Molecular Weight646.79 g/mol
Exact Mass646.35
IUPAC Name(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]-3-methylbutanamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)Nc3n[nH]c(CCC4CCCC4)n3)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIInChI=1S/C35H46N6O6/c1-19(2)31(34(44)39-35-38-29(40-41-35)16-11-21-9-7-8-10-21)37-26-15-13-23-24(18-27(26)43)25(36-20(3)42)14-12-22-17-28(45-4)32(46-5)33(47-6)30(22)23/h13,15,17-19,21,25,31H,7-12,14,16H2,1-6H3,(H,36,42)(H,37,43)(H2,38,39,40,41,44)/t25-,31-/m0/s1
InChIKeySQNZABIPTKALOQ-FKAPRUDGSA-N
XLogP5.18
TPSA156.56 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.79
LogP ≤ 55.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]-3-methylbutanamide with MolForge

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Related Compounds

(2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]pentanamide
CID 127252840
(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-cycloheptyl-3-methylbutanamide
CID 124863270
3-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylbutanoyl]amino]propanoic acid
CID 163090422
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-prop-2-enylbutanamide
CID 163088023
(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(1H-pyrazol-4-yl)butanamide
CID 127252818
(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(4-methoxyphenyl)ethyl]-3-methylbutanamide
CID 75491950
(2S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylbutanamide
CID 124861951
(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)butanamide
CID 75491533
(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(4-hydroxyphenyl)ethyl]-3-methylbutanamide
CID 75491535
(2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[5-(1H-indol-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpentanamide
CID 137238290
methyl 4-[[(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylbutanoyl]amino]butanoate
CID 110207971
(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(pyridin-2-ylmethyl)butanamide
CID 75491632

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]-3-methylbutanamide?
The IUPAC name of (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]-3-methylbutanamide (CID 110207057) is (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]-3-methylbutanamide is COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)Nc3n[nH]c(CCC4CCCC4)n3)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2.
What is the InChIKey of (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]-3-methylbutanamide?
The InChIKey is SQNZABIPTKALOQ-FKAPRUDGSA-N. The full InChI is InChI=1S/C35H46N6O6/c1-19(2)31(34(44)39-35-38-29(40-41-35)16-11-21-9-7-8-10-21)37-26-15-13-23-24(18-27(26)43)25(36-20(3)42)14-12-22-17-28(45-4)32(46-5)33(47-6)30(22)23/h13,15,17-19,21,25,31H,7-12,14,16H2,1-6H3,(H,36,42)(H,37,43)(H2,38,39,40,41,44)/t25-,31-/m0/s1.
What are the key properties of (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]-3-methylbutanamide?
(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]-3-methylbutanamide has a molecular weight of 646.79 g/mol, XLogP of 5.18, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]-3-methylbutanamide is sourced from PubChem (CID 110207057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).