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

C38H44N4O6 — CID 124879679

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-[(1R)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]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-[(1R)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]butanamide (PubChem CID 124879679) has the molecular formula C38H44N4O6 and a molecular weight of 652.79 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-[(1R)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]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-[(1R)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]butanamide
• PubChem CID: 124879679
• Molecular Formula: C38H44N4O6
• Molecular Weight: 652.79 g/mol
• Exact Mass: 652.33
• 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-[(1R)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]butanamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)N[C@@H]3CCCc4c3[nH]c3ccccc43)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2
• InChI: InChI=1S/C38H44N4O6/c1-20(2)34(38(45)42-30-13-9-11-25-23-10-7-8-12-27(23)40-35(25)30)41-29-17-15-24-26(19-31(29)44)28(39-21(3)43)16-14-22-18-32(46-4)36(47-5)37(48-6)33(22)24/h7-8,10,12,15,17-20,28,30,34,40H,9,11,13-14,16H2,1-6H3,(H,39,43)(H,41,44)(H,42,45)/t28-,30+,34-/m0/s1
• InChIKey: VISAZMHTNBMKGE-RIOYPXMGSA-N
• XLogP: 5.97
• TPSA: 130.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.79
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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-[(1R)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]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-[(1R)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]butanamide (CID 124879679) 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-[(1R)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]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-[(1R)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]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-[(1R)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]butanamide is COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)N[C@@H]3CCCc4c3[nH]c3ccccc43)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-[(1R)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]butanamide?

The InChIKey is VISAZMHTNBMKGE-RIOYPXMGSA-N. The full InChI is InChI=1S/C38H44N4O6/c1-20(2)34(38(45)42-30-13-9-11-25-23-10-7-8-12-27(23)40-35(25)30)41-29-17-15-24-26(19-31(29)44)28(39-21(3)43)16-14-22-18-32(46-4)36(47-5)37(48-6)33(22)24/h7-8,10,12,15,17-20,28,30,34,40H,9,11,13-14,16H2,1-6H3,(H,39,43)(H,41,44)(H,42,45)/t28-,30+,34-/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-[(1R)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]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-[(1R)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]butanamide has a molecular weight of 652.79 g/mol, XLogP of 5.97, 9 rotatable bonds, 4 hydrogen bond donors, and 7 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-[(1R)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]butanamide is sourced from PubChem (CID 124879679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).