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

C35H40N6O6 — CID 110206726

IUPAC(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)Nc3ccc(Cn4cncn4)cc3)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIInChI=1S/C35H40N6O6/c1-20(2)32(35(44)39-24-10-7-22(8-11-24)17-41-19-36-18-37-41)40-28-14-12-25-26(16-29(28)43)27(38-21(3)42)13-9-23-15-30(45-4)33(46-5)34(47-6)31(23)25/h7-8,10-12,14-16,18-20,27,32H,9,13,17H2,1-6H3,(H,38,42)(H,39,44)(H,40,43)/t27-,32-/m0/s1
InChIKeyJNRKPWCOISCQCM-UCGGBYDDSA-N
MW640.74 g/mol
LogP4.58
Rot. Bonds11

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

(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide (PubChem CID 110206726) has the molecular formula C35H40N6O6 and a molecular weight of 640.74 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]-3-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide.

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]-3-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide
PubChem CID110206726
Molecular FormulaC35H40N6O6
Molecular Weight640.74 g/mol
Exact Mass640.30
IUPAC Name(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)Nc3ccc(Cn4cncn4)cc3)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIInChI=1S/C35H40N6O6/c1-20(2)32(35(44)39-24-10-7-22(8-11-24)17-41-19-36-18-37-41)40-28-14-12-25-26(16-29(28)43)27(38-21(3)42)13-9-23-15-30(45-4)33(46-5)34(47-6)31(23)25/h7-8,10-12,14-16,18-20,27,32H,9,13,17H2,1-6H3,(H,38,42)(H,39,44)(H,40,43)/t27-,32-/m0/s1
InChIKeyJNRKPWCOISCQCM-UCGGBYDDSA-N
XLogP4.58
TPSA145.70 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.74
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Related Compounds

2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-(1-methylpyrazol-4-yl)butanamide
CID 163088126
(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
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-hydroxyphenyl)ethyl]-3-methylbutanamide
CID 75491535
(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
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
(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
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
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-4-methyl-N-pyridin-4-ylpentanamide
CID 163081356
(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
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

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]-3-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide?
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]-3-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide (CID 110206726) is (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide.
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]-3-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide?
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]-3-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide is COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)Nc3ccc(Cn4cncn4)cc3)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]-3-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide?
The InChIKey is JNRKPWCOISCQCM-UCGGBYDDSA-N. The full InChI is InChI=1S/C35H40N6O6/c1-20(2)32(35(44)39-24-10-7-22(8-11-24)17-41-19-36-18-37-41)40-28-14-12-25-26(16-29(28)43)27(38-21(3)42)13-9-23-15-30(45-4)33(46-5)34(47-6)31(23)25/h7-8,10-12,14-16,18-20,27,32H,9,13,17H2,1-6H3,(H,38,42)(H,39,44)(H,40,43)/t27-,32-/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]-3-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide?
(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide has a molecular weight of 640.74 g/mol, XLogP of 4.58, 11 rotatable bonds, 3 hydrogen bond donors, and 10 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]-3-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide is sourced from PubChem (CID 110206726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).