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

C34H42N4O8S — CID 124863238

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

(2S,3S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[(4-sulfamoylphenyl)methyl]pentanamide (PubChem CID 124863238) has the molecular formula C34H42N4O8S and a molecular weight of 666.80 g/mol. Its IUPAC name is (2S,3S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[(4-sulfamoylphenyl)methyl]pentanamide.

Molecular Properties

• Compound Name: (2S,3S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[(4-sulfamoylphenyl)methyl]pentanamide
• PubChem CID: 124863238
• Molecular Formula: C34H42N4O8S
• Molecular Weight: 666.80 g/mol
• Exact Mass: 666.27
• IUPAC Name: (2S,3S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[(4-sulfamoylphenyl)methyl]pentanamide
• SMILES: CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCc1ccc(S(N)(=O)=O)cc1
• InChI: InChI=1S/C34H42N4O8S/c1-7-19(2)31(34(41)36-18-21-8-11-23(12-9-21)47(35,42)43)38-27-15-13-24-25(17-28(27)40)26(37-20(3)39)14-10-22-16-29(44-4)32(45-5)33(46-6)30(22)24/h8-9,11-13,15-17,19,26,31H,7,10,14,18H2,1-6H3,(H,36,41)(H,37,39)(H,38,40)(H2,35,42,43)/t19-,26-,31-/m0/s1
• InChIKey: RDVLNWVVJVTYLP-GIKDVTHCSA-N
• XLogP: 3.65
• TPSA: 175.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.80
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[(4-sulfamoylphenyl)methyl]pentanamide?

The IUPAC name of (2S,3S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[(4-sulfamoylphenyl)methyl]pentanamide (CID 124863238) is (2S,3S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[(4-sulfamoylphenyl)methyl]pentanamide.

What is the SMILES notation for (2S,3S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[(4-sulfamoylphenyl)methyl]pentanamide?

The canonical SMILES for (2S,3S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[(4-sulfamoylphenyl)methyl]pentanamide is CC[C@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCc1ccc(S(N)(=O)=O)cc1.

What is the InChIKey of (2S,3S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[(4-sulfamoylphenyl)methyl]pentanamide?

The InChIKey is RDVLNWVVJVTYLP-GIKDVTHCSA-N. The full InChI is InChI=1S/C34H42N4O8S/c1-7-19(2)31(34(41)36-18-21-8-11-23(12-9-21)47(35,42)43)38-27-15-13-24-25(17-28(27)40)26(37-20(3)39)14-10-22-16-29(44-4)32(45-5)33(46-6)30(22)24/h8-9,11-13,15-17,19,26,31H,7,10,14,18H2,1-6H3,(H,36,41)(H,37,39)(H,38,40)(H2,35,42,43)/t19-,26-,31-/m0/s1.

What are the key properties of (2S,3S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[(4-sulfamoylphenyl)methyl]pentanamide?

(2S,3S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[(4-sulfamoylphenyl)methyl]pentanamide has a molecular weight of 666.80 g/mol, XLogP of 3.65, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[(4-sulfamoylphenyl)methyl]pentanamide is sourced from PubChem (CID 124863238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).