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)-3-methylsulfanylpropyl]-3-methylpentanamide

C38H47N5O6S — CID 162893717

IUPAC2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-methylpentanamide
SMILESCCC(C)C(Nc1ccc2c(cc1=O)C(NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NC(CCSC)c1nc2ccccc2[nH]1
InChIInChI=1S/C38H47N5O6S/c1-8-21(2)34(38(46)43-30(17-18-50-7)37-41-27-11-9-10-12-28(27)42-37)40-29-16-14-24-25(20-31(29)45)26(39-22(3)44)15-13-23-19-32(47-4)35(48-5)36(49-6)33(23)24/h9-12,14,16,19-21,26,30,34H,8,13,15,17-18H2,1-7H3,(H,39,44)(H,40,45)(H,41,42)(H,43,46)
InChIKeyJJYXINLHLZNTSS-UHFFFAOYSA-N
MW701.89 g/mol
LogP6.18
Rot. Bonds14

About 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)-3-methylsulfanylpropyl]-3-methylpentanamide

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)-3-methylsulfanylpropyl]-3-methylpentanamide (PubChem CID 162893717) has the molecular formula C38H47N5O6S and a molecular weight of 701.89 g/mol. Its IUPAC name is 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)-3-methylsulfanylpropyl]-3-methylpentanamide.

Molecular Properties

Compound Name2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-methylpentanamide
PubChem CID162893717
Molecular FormulaC38H47N5O6S
Molecular Weight701.89 g/mol
Exact Mass701.32
IUPAC Name2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-methylpentanamide
SMILESCCC(C)C(Nc1ccc2c(cc1=O)C(NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NC(CCSC)c1nc2ccccc2[nH]1
InChIInChI=1S/C38H47N5O6S/c1-8-21(2)34(38(46)43-30(17-18-50-7)37-41-27-11-9-10-12-28(27)42-37)40-29-16-14-24-25(20-31(29)45)26(39-22(3)44)15-13-23-19-32(47-4)35(48-5)36(49-6)33(23)24/h9-12,14,16,19-21,26,30,34H,8,13,15,17-18H2,1-7H3,(H,39,44)(H,40,45)(H,41,42)(H,43,46)
InChIKeyJJYXINLHLZNTSS-UHFFFAOYSA-N
XLogP6.18
TPSA143.67 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.89
LogP ≤ 56.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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)-3-methylsulfanylpropyl]-3-methylpentanamide 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]-N-[1-(1H-benzimidazol-2-yl)ethyl]-3-methylpentanamide
CID 163093219
(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
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]butanamide
CID 163100843
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-cyclopropyl-3-methylpentanamide
CID 110210106
2-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 163032155
(2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylpentanoic acid
CID 71827396
(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-benzyl-3-methylpentanamide
CID 162919435
(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
(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,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
(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

Frequently Asked Questions

What is the IUPAC name of 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)-3-methylsulfanylpropyl]-3-methylpentanamide?
The IUPAC name of 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)-3-methylsulfanylpropyl]-3-methylpentanamide (CID 162893717) is 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)-3-methylsulfanylpropyl]-3-methylpentanamide.
What is the SMILES notation for 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)-3-methylsulfanylpropyl]-3-methylpentanamide?
The canonical SMILES for 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)-3-methylsulfanylpropyl]-3-methylpentanamide is CCC(C)C(Nc1ccc2c(cc1=O)C(NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NC(CCSC)c1nc2ccccc2[nH]1.
What is the InChIKey of 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)-3-methylsulfanylpropyl]-3-methylpentanamide?
The InChIKey is JJYXINLHLZNTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47N5O6S/c1-8-21(2)34(38(46)43-30(17-18-50-7)37-41-27-11-9-10-12-28(27)42-37)40-29-16-14-24-25(20-31(29)45)26(39-22(3)44)15-13-23-19-32(47-4)35(48-5)36(49-6)33(23)24/h9-12,14,16,19-21,26,30,34H,8,13,15,17-18H2,1-7H3,(H,39,44)(H,40,45)(H,41,42)(H,43,46).
What are the key properties of 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)-3-methylsulfanylpropyl]-3-methylpentanamide?
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)-3-methylsulfanylpropyl]-3-methylpentanamide has a molecular weight of 701.89 g/mol, XLogP of 6.18, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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)-3-methylsulfanylpropyl]-3-methylpentanamide is sourced from PubChem (CID 162893717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).