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

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

methyl (2S)-2-[4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoylamino]-3-phenylpropanoate (PubChem CID 110208047) has the molecular formula C35H41N3O8 and a molecular weight of 631.73 g/mol. Its IUPAC name is methyl (2S)-2-[4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Name	methyl (2S)-2-[4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoylamino]-3-phenylpropanoate
PubChem CID	110208047
Molecular Formula	C35H41N3O8
Molecular Weight	631.73 g/mol
Exact Mass	631.29
IUPAC Name	methyl (2S)-2-[4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoylamino]-3-phenylpropanoate
SMILES	COC(=O)[C@H](Cc1ccccc1)NC(=O)CCCNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2
InChI	InChI=1S/C35H41N3O8/c1-21(39)37-26-15-13-23-19-30(43-2)33(44-3)34(45-4)32(23)24-14-16-27(29(40)20-25(24)26)36-17-9-12-31(41)38-28(35(42)46-5)18-22-10-7-6-8-11-22/h6-8,10-11,14,16,19-20,26,28H,9,12-13,15,17-18H2,1-5H3,(H,36,40)(H,37,39)(H,38,41)/t26-,28-/m0/s1
InChIKey	PSPRRRGEVAPGHD-XCZPVHLTSA-N
XLogP	3.96
TPSA	141.29 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	13
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.73
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of methyl (2S)-2-[4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoylamino]-3-phenylpropanoate (CID 110208047) is methyl (2S)-2-[4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoylamino]-3-phenylpropanoate.

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

The canonical SMILES for methyl (2S)-2-[4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoylamino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)CCCNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2.

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

The InChIKey is PSPRRRGEVAPGHD-XCZPVHLTSA-N. The full InChI is InChI=1S/C35H41N3O8/c1-21(39)37-26-15-13-23-19-30(43-2)33(44-3)34(45-4)32(23)24-14-16-27(29(40)20-25(24)26)36-17-9-12-31(41)38-28(35(42)46-5)18-22-10-7-6-8-11-22/h6-8,10-11,14,16,19-20,26,28H,9,12-13,15,17-18H2,1-5H3,(H,36,40)(H,37,39)(H,38,41)/t26-,28-/m0/s1.

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

methyl (2S)-2-[4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoylamino]-3-phenylpropanoate has a molecular weight of 631.73 g/mol, XLogP of 3.96, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]butanoylamino]-3-phenylpropanoate is sourced from PubChem (CID 110208047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).