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

C36H40N4O7S — CID 122169722

IUPAC2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(4-methyl-2-oxo-1H-quinolin-7-yl)-4-methylsulfanylbutanamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(NC(CCSC)C(=O)Nc3ccc4c(C)cc(=O)[nH]c4c3)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIInChI=1S/C36H40N4O7S/c1-19-15-32(43)40-29-17-22(8-9-23(19)29)38-36(44)28(13-14-48-6)39-27-12-10-24-25(18-30(27)42)26(37-20(2)41)11-7-21-16-31(45-3)34(46-4)35(47-5)33(21)24/h8-10,12,15-18,26,28H,7,11,13-14H2,1-6H3,(H,37,41)(H,38,44)(H,39,42)(H,40,43)/t26-,28?/m0/s1
InChIKeyAMMGYVVOUJWFFH-QODXOHEASA-N
MW672.80 g/mol
LogP5.19
Rot. Bonds11

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

2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(4-methyl-2-oxo-1H-quinolin-7-yl)-4-methylsulfanylbutanamide (PubChem CID 122169722) has the molecular formula C36H40N4O7S and a molecular weight of 672.80 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-(4-methyl-2-oxo-1H-quinolin-7-yl)-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(4-methyl-2-oxo-1H-quinolin-7-yl)-4-methylsulfanylbutanamide
PubChem CID122169722
Molecular FormulaC36H40N4O7S
Molecular Weight672.80 g/mol
Exact Mass672.26
IUPAC Name2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(4-methyl-2-oxo-1H-quinolin-7-yl)-4-methylsulfanylbutanamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(NC(CCSC)C(=O)Nc3ccc4c(C)cc(=O)[nH]c4c3)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIInChI=1S/C36H40N4O7S/c1-19-15-32(43)40-29-17-22(8-9-23(19)29)38-36(44)28(13-14-48-6)39-27-12-10-24-25(18-30(27)42)26(37-20(2)41)11-7-21-16-31(45-3)34(46-4)35(47-5)33(21)24/h8-10,12,15-18,26,28H,7,11,13-14H2,1-6H3,(H,37,41)(H,38,44)(H,39,42)(H,40,43)/t26-,28?/m0/s1
InChIKeyAMMGYVVOUJWFFH-QODXOHEASA-N
XLogP5.19
TPSA147.85 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.80
LogP ≤ 55.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methyl-N-(4-methyl-2-oxo-1H-quinolin-7-yl)pentanamide
CID 126417717
(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylsulfanyl-N-(2-propan-2-yl-3H-benzimidazol-5-yl)butanamide
CID 126418300
(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1H-indol-5-yl)-4-methylsulfanylbutanamide
CID 110207670
(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1,3-benzodioxol-5-yl)-4-methylsulfanylbutanamide
CID 124862114
(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(3-methylbutyl)-4-methylsulfanylbutanamide
CID 124864419
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-4-methylsulfanyl-N-prop-2-enylbutanamide
CID 163080568
(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(2-methoxyethyl)-4-methylsulfanylbutanamide
CID 110207128
(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylsulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]butanamide
CID 75492271
3-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-4-methylsulfanylbutanoyl]amino]-4-methoxy-N-methylbenzamide
CID 163098687
(2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylsulfanyl-N-(pyridin-4-ylmethyl)butanamide
CID 124863163
(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(6-methoxy-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-4-methylsulfanylbutanamide
CID 110206916
(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

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-(4-methyl-2-oxo-1H-quinolin-7-yl)-4-methylsulfanylbutanamide?
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-(4-methyl-2-oxo-1H-quinolin-7-yl)-4-methylsulfanylbutanamide (CID 122169722) is 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(4-methyl-2-oxo-1H-quinolin-7-yl)-4-methylsulfanylbutanamide.
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-(4-methyl-2-oxo-1H-quinolin-7-yl)-4-methylsulfanylbutanamide?
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-(4-methyl-2-oxo-1H-quinolin-7-yl)-4-methylsulfanylbutanamide is COc1cc2c(c(OC)c1OC)-c1ccc(NC(CCSC)C(=O)Nc3ccc4c(C)cc(=O)[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-(4-methyl-2-oxo-1H-quinolin-7-yl)-4-methylsulfanylbutanamide?
The InChIKey is AMMGYVVOUJWFFH-QODXOHEASA-N. The full InChI is InChI=1S/C36H40N4O7S/c1-19-15-32(43)40-29-17-22(8-9-23(19)29)38-36(44)28(13-14-48-6)39-27-12-10-24-25(18-30(27)42)26(37-20(2)41)11-7-21-16-31(45-3)34(46-4)35(47-5)33(21)24/h8-10,12,15-18,26,28H,7,11,13-14H2,1-6H3,(H,37,41)(H,38,44)(H,39,42)(H,40,43)/t26-,28?/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-(4-methyl-2-oxo-1H-quinolin-7-yl)-4-methylsulfanylbutanamide?
2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(4-methyl-2-oxo-1H-quinolin-7-yl)-4-methylsulfanylbutanamide has a molecular weight of 672.80 g/mol, XLogP of 5.19, 11 rotatable bonds, 4 hydrogen bond donors, and 9 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-(4-methyl-2-oxo-1H-quinolin-7-yl)-4-methylsulfanylbutanamide is sourced from PubChem (CID 122169722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).