4-[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]benzoic acid

C38H40N4O7 — CID 118076967

IUPAC4-[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]benzoic acid
SMILESCc1ccc2ccccc2c1CN1C(=O)C(NC(=O)C(C)N(C)C(=O)OC(C)(C)C)CN(C(=O)c2ccc(C(=O)O)cc2)c2ccccc21
InChIInChI=1S/C38H40N4O7/c1-23-15-16-25-11-7-8-12-28(25)29(23)21-41-31-13-9-10-14-32(31)42(34(44)26-17-19-27(20-18-26)36(46)47)22-30(35(41)45)39-33(43)24(2)40(6)37(48)49-38(3,4)5/h7-20,24,30H,21-22H2,1-6H3,(H,39,43)(H,46,47)
InChIKeyBLGQVRZJLIKPEF-UHFFFAOYSA-N
MW664.76 g/mol
LogP5.78
Rot. Bonds7

About 4-[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]benzoic acid

4-[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]benzoic acid (PubChem CID 118076967) has the molecular formula C38H40N4O7 and a molecular weight of 664.76 g/mol. Its IUPAC name is 4-[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]benzoic acid
PubChem CID118076967
Molecular FormulaC38H40N4O7
Molecular Weight664.76 g/mol
Exact Mass664.29
IUPAC Name4-[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]benzoic acid
SMILESCc1ccc2ccccc2c1CN1C(=O)C(NC(=O)C(C)N(C)C(=O)OC(C)(C)C)CN(C(=O)c2ccc(C(=O)O)cc2)c2ccccc21
InChIInChI=1S/C38H40N4O7/c1-23-15-16-25-11-7-8-12-28(25)29(23)21-41-31-13-9-10-14-32(31)42(34(44)26-17-19-27(20-18-26)36(46)47)22-30(35(41)45)39-33(43)24(2)40(6)37(48)49-38(3,4)5/h7-20,24,30H,21-22H2,1-6H3,(H,39,43)(H,46,47)
InChIKeyBLGQVRZJLIKPEF-UHFFFAOYSA-N
XLogP5.78
TPSA136.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.76
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]benzoic acid?
The IUPAC name of 4-[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]benzoic acid (CID 118076967) is 4-[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]benzoic acid.
What is the SMILES notation for 4-[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]benzoic acid?
The canonical SMILES for 4-[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]benzoic acid is Cc1ccc2ccccc2c1CN1C(=O)C(NC(=O)C(C)N(C)C(=O)OC(C)(C)C)CN(C(=O)c2ccc(C(=O)O)cc2)c2ccccc21.
What is the InChIKey of 4-[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]benzoic acid?
The InChIKey is BLGQVRZJLIKPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N4O7/c1-23-15-16-25-11-7-8-12-28(25)29(23)21-41-31-13-9-10-14-32(31)42(34(44)26-17-19-27(20-18-26)36(46)47)22-30(35(41)45)39-33(43)24(2)40(6)37(48)49-38(3,4)5/h7-20,24,30H,21-22H2,1-6H3,(H,39,43)(H,46,47).
What are the key properties of 4-[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]benzoic acid?
4-[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]benzoic acid has a molecular weight of 664.76 g/mol, XLogP of 5.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]benzoic acid is sourced from PubChem (CID 118076967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).