(2S,3R)-2-[4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoylamino]-3-methylpentanoic acid

C31H41N3O8 — CID 110206296

About (2S,3R)-2-[4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoylamino]-3-methylpentanoic acid

(2S,3R)-2-[4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoylamino]-3-methylpentanoic acid (PubChem CID 110206296) has the molecular formula C31H41N3O8 and a molecular weight of 583.68 g/mol. Its IUPAC name is (2S,3R)-2-[4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoylamino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-2-[4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoylamino]-3-methylpentanoic acid
• PubChem CID: 110206296
• Molecular Formula: C31H41N3O8
• Molecular Weight: 583.68 g/mol
• Exact Mass: 583.29
• IUPAC Name: (2S,3R)-2-[4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoylamino]-3-methylpentanoic acid
• SMILES: CC[C@@H](C)[C@H](NC(=O)CCCNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)O
• InChI: InChI=1S/C31H41N3O8/c1-7-17(2)28(31(38)39)34-26(37)9-8-14-32-23-13-11-20-21(16-24(23)36)22(33-18(3)35)12-10-19-15-25(40-4)29(41-5)30(42-6)27(19)20/h11,13,15-17,22,28H,7-10,12,14H2,1-6H3,(H,32,36)(H,33,35)(H,34,37)(H,38,39)/t17-,22+,28+/m1/s1
• InChIKey: BKGMBKWOGOKVGW-IWWVAPJASA-N
• XLogP: 3.67
• TPSA: 152.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.68
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,3R)-2-[4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoylamino]-3-methylpentanoic acid (CID 110206296) is (2S,3R)-2-[4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoylamino]-3-methylpentanoic acid.

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

The canonical SMILES for (2S,3R)-2-[4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoylamino]-3-methylpentanoic acid is CC[C@@H](C)[C@H](NC(=O)CCCNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)O.

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

The InChIKey is BKGMBKWOGOKVGW-IWWVAPJASA-N. The full InChI is InChI=1S/C31H41N3O8/c1-7-17(2)28(31(38)39)34-26(37)9-8-14-32-23-13-11-20-21(16-24(23)36)22(33-18(3)35)12-10-19-15-25(40-4)29(41-5)30(42-6)27(19)20/h11,13,15-17,22,28H,7-10,12,14H2,1-6H3,(H,32,36)(H,33,35)(H,34,37)(H,38,39)/t17-,22+,28+/m1/s1.

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

(2S,3R)-2-[4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoylamino]-3-methylpentanoic acid has a molecular weight of 583.68 g/mol, XLogP of 3.67, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-[4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 110206296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).