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

C33H45N3O8 — CID 110206526

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

methyl 6-[[(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylbutanoyl]amino]hexanoate (PubChem CID 110206526) has the molecular formula C33H45N3O8 and a molecular weight of 611.74 g/mol. Its IUPAC name is methyl 6-[[(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylbutanoyl]amino]hexanoate.

Molecular Properties

• Compound Name: methyl 6-[[(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylbutanoyl]amino]hexanoate
• PubChem CID: 110206526
• Molecular Formula: C33H45N3O8
• Molecular Weight: 611.74 g/mol
• Exact Mass: 611.32
• IUPAC Name: methyl 6-[[(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylbutanoyl]amino]hexanoate
• SMILES: COC(=O)CCCCCNC(=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/C33H45N3O8/c1-19(2)30(33(40)34-16-10-8-9-11-28(39)42-5)36-25-15-13-22-23(18-26(25)38)24(35-20(3)37)14-12-21-17-27(41-4)31(43-6)32(44-7)29(21)22/h13,15,17-19,24,30H,8-12,14,16H2,1-7H3,(H,34,40)(H,35,37)(H,36,38)/t24-,30-/m0/s1
• InChIKey: UUBLDSXWPVZKIC-NGQVCNFZSA-N
• XLogP: 4.15
• TPSA: 141.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.74
LogP ≤ 5	4.15
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 6-[[(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylbutanoyl]amino]hexanoate?

The IUPAC name of methyl 6-[[(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylbutanoyl]amino]hexanoate (CID 110206526) is methyl 6-[[(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylbutanoyl]amino]hexanoate.

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

The canonical SMILES for methyl 6-[[(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylbutanoyl]amino]hexanoate is COC(=O)CCCCCNC(=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 6-[[(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylbutanoyl]amino]hexanoate?

The InChIKey is UUBLDSXWPVZKIC-NGQVCNFZSA-N. The full InChI is InChI=1S/C33H45N3O8/c1-19(2)30(33(40)34-16-10-8-9-11-28(39)42-5)36-25-15-13-22-23(18-26(25)38)24(35-20(3)37)14-12-21-17-27(41-4)31(43-6)32(44-7)29(21)22/h13,15,17-19,24,30H,8-12,14,16H2,1-7H3,(H,34,40)(H,35,37)(H,36,38)/t24-,30-/m0/s1.

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

methyl 6-[[(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylbutanoyl]amino]hexanoate has a molecular weight of 611.74 g/mol, XLogP of 4.15, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[[(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylbutanoyl]amino]hexanoate is sourced from PubChem (CID 110206526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).