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

C35H40N6O7S — CID 127253608

IUPAC(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-methylsulfanylbutanamide
SMILESCOc1ccc(-c2nc(NC(=O)[C@H](CCSC)Nc3ccc4c(cc3=O)[C@@H](NC(C)=O)CCc3cc(OC)c(OC)c(OC)c3-4)n[nH]2)cc1
InChIInChI=1S/C35H40N6O7S/c1-19(42)36-25-13-9-21-17-29(46-3)31(47-4)32(48-5)30(21)23-12-14-26(28(43)18-24(23)25)37-27(15-16-49-6)34(44)39-35-38-33(40-41-35)20-7-10-22(45-2)11-8-20/h7-8,10-12,14,17-18,25,27H,9,13,15-16H2,1-6H3,(H,36,42)(H,37,43)(H2,38,39,40,41,44)/t25-,27-/m0/s1
InChIKeyXLYKEXMJOGDHRK-BDYUSTAISA-N
MW688.81 g/mol
LogP4.83
Rot. Bonds13

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

(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-methylsulfanylbutanamide (PubChem CID 127253608) has the molecular formula C35H40N6O7S and a molecular weight of 688.81 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-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-methylsulfanylbutanamide.

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-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-methylsulfanylbutanamide
PubChem CID127253608
Molecular FormulaC35H40N6O7S
Molecular Weight688.81 g/mol
Exact Mass688.27
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-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-methylsulfanylbutanamide
SMILESCOc1ccc(-c2nc(NC(=O)[C@H](CCSC)Nc3ccc4c(cc3=O)[C@@H](NC(C)=O)CCc3cc(OC)c(OC)c(OC)c3-4)n[nH]2)cc1
InChIInChI=1S/C35H40N6O7S/c1-19(42)36-25-13-9-21-17-29(46-3)31(47-4)32(48-5)30(21)23-12-14-26(28(43)18-24(23)25)37-27(15-16-49-6)34(44)39-35-38-33(40-41-35)20-7-10-22(45-2)11-8-20/h7-8,10-12,14,17-18,25,27H,9,13,15-16H2,1-6H3,(H,36,42)(H,37,43)(H2,38,39,40,41,44)/t25-,27-/m0/s1
InChIKeyXLYKEXMJOGDHRK-BDYUSTAISA-N
XLogP4.83
TPSA165.79 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.81
LogP ≤ 54.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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

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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-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-methylsulfanylbutanamide?
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-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-methylsulfanylbutanamide (CID 127253608) is (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-methylsulfanylbutanamide.
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-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-methylsulfanylbutanamide?
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-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-methylsulfanylbutanamide is COc1ccc(-c2nc(NC(=O)[C@H](CCSC)Nc3ccc4c(cc3=O)[C@@H](NC(C)=O)CCc3cc(OC)c(OC)c(OC)c3-4)n[nH]2)cc1.
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-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-methylsulfanylbutanamide?
The InChIKey is XLYKEXMJOGDHRK-BDYUSTAISA-N. The full InChI is InChI=1S/C35H40N6O7S/c1-19(42)36-25-13-9-21-17-29(46-3)31(47-4)32(48-5)30(21)23-12-14-26(28(43)18-24(23)25)37-27(15-16-49-6)34(44)39-35-38-33(40-41-35)20-7-10-22(45-2)11-8-20/h7-8,10-12,14,17-18,25,27H,9,13,15-16H2,1-6H3,(H,36,42)(H,37,43)(H2,38,39,40,41,44)/t25-,27-/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-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-methylsulfanylbutanamide?
(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-methylsulfanylbutanamide has a molecular weight of 688.81 g/mol, XLogP of 4.83, 13 rotatable bonds, 4 hydrogen bond donors, and 11 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-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 127253608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).