6-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-6-oxohexanoic acid

C31H36N4O5 — CID 118076789

IUPAC6-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-6-oxohexanoic acid
SMILESCN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCCC(=O)O)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O
InChIInChI=1S/C31H36N4O5/c1-20-16-17-22-10-4-5-11-23(22)24(20)18-35-27-13-7-6-12-26(27)34(28(36)14-8-9-15-29(37)38)19-25(31(35)40)33-30(39)21(2)32-3/h4-7,10-13,16-17,21,25,32H,8-9,14-15,18-19H2,1-3H3,(H,33,39)(H,37,38)/t21-,25-/m0/s1
InChIKeySLPPHWLGGWMBHJ-OFVILXPXSA-N
MW544.65 g/mol
LogP3.77
Rot. Bonds10

About 6-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-6-oxohexanoic acid

6-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-6-oxohexanoic acid (PubChem CID 118076789) has the molecular formula C31H36N4O5 and a molecular weight of 544.65 g/mol. Its IUPAC name is 6-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-6-oxohexanoic acid
PubChem CID118076789
Molecular FormulaC31H36N4O5
Molecular Weight544.65 g/mol
Exact Mass544.27
IUPAC Name6-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-6-oxohexanoic acid
SMILESCN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCCC(=O)O)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O
InChIInChI=1S/C31H36N4O5/c1-20-16-17-22-10-4-5-11-23(22)24(20)18-35-27-13-7-6-12-26(27)34(28(36)14-8-9-15-29(37)38)19-25(31(35)40)33-30(39)21(2)32-3/h4-7,10-13,16-17,21,25,32H,8-9,14-15,18-19H2,1-3H3,(H,33,39)(H,37,38)/t21-,25-/m0/s1
InChIKeySLPPHWLGGWMBHJ-OFVILXPXSA-N
XLogP3.77
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.65
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-6-oxohexanoic acid?
The IUPAC name of 6-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-6-oxohexanoic acid (CID 118076789) is 6-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-6-oxohexanoic acid.
What is the SMILES notation for 6-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-6-oxohexanoic acid?
The canonical SMILES for 6-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-6-oxohexanoic acid is CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCCC(=O)O)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O.
What is the InChIKey of 6-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-6-oxohexanoic acid?
The InChIKey is SLPPHWLGGWMBHJ-OFVILXPXSA-N. The full InChI is InChI=1S/C31H36N4O5/c1-20-16-17-22-10-4-5-11-23(22)24(20)18-35-27-13-7-6-12-26(27)34(28(36)14-8-9-15-29(37)38)19-25(31(35)40)33-30(39)21(2)32-3/h4-7,10-13,16-17,21,25,32H,8-9,14-15,18-19H2,1-3H3,(H,33,39)(H,37,38)/t21-,25-/m0/s1.
What are the key properties of 6-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-6-oxohexanoic acid?
6-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-6-oxohexanoic acid has a molecular weight of 544.65 g/mol, XLogP of 3.77, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-6-oxohexanoic acid is sourced from PubChem (CID 118076789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).