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

C31H41N3O8 — CID 110207971

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

methyl 4-[[(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylbutanoyl]amino]butanoate (PubChem CID 110207971) has the molecular formula C31H41N3O8 and a molecular weight of 583.68 g/mol. Its IUPAC name is methyl 4-[[(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylbutanoyl]amino]butanoate.

Molecular Properties

• Compound Name: methyl 4-[[(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylbutanoyl]amino]butanoate
• PubChem CID: 110207971
• Molecular Formula: C31H41N3O8
• Molecular Weight: 583.68 g/mol
• Exact Mass: 583.29
• IUPAC Name: methyl 4-[[(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylbutanoyl]amino]butanoate
• SMILES: COC(=O)CCCNC(=O)[C@@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(C)C
• InChI: InChI=1S/C31H41N3O8/c1-17(2)28(31(38)32-14-8-9-26(37)40-5)34-23-13-11-20-21(16-24(23)36)22(33-18(3)35)12-10-19-15-25(39-4)29(41-6)30(42-7)27(19)20/h11,13,15-17,22,28H,8-10,12,14H2,1-7H3,(H,32,38)(H,33,35)(H,34,36)/t22-,28-/m0/s1
• InChIKey: RCZHZRZBILOAKM-DWACAAAGSA-N
• XLogP: 3.37
• TPSA: 141.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.68
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 4-[[(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylbutanoyl]amino]butanoate (CID 110207971) is methyl 4-[[(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylbutanoyl]amino]butanoate.

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

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

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

The InChIKey is RCZHZRZBILOAKM-DWACAAAGSA-N. The full InChI is InChI=1S/C31H41N3O8/c1-17(2)28(31(38)32-14-8-9-26(37)40-5)34-23-13-11-20-21(16-24(23)36)22(33-18(3)35)12-10-19-15-25(39-4)29(41-6)30(42-7)27(19)20/h11,13,15-17,22,28H,8-10,12,14H2,1-7H3,(H,32,38)(H,33,35)(H,34,36)/t22-,28-/m0/s1.

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

methyl 4-[[(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylbutanoyl]amino]butanoate has a molecular weight of 583.68 g/mol, XLogP of 3.37, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylbutanoyl]amino]butanoate is sourced from PubChem (CID 110207971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).