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

C30H34N4O5 — CID 118076635

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

5-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-5-oxopentanoic acid (PubChem CID 118076635) has the molecular formula C30H34N4O5 and a molecular weight of 530.63 g/mol. Its IUPAC name is 5-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-5-oxopentanoic acid
• PubChem CID: 118076635
• Molecular Formula: C30H34N4O5
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.25
• IUPAC Name: 5-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-5-oxopentanoic acid
• SMILES: CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCC(=O)O)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O
• InChI: InChI=1S/C30H34N4O5/c1-19-15-16-21-9-4-5-10-22(21)23(19)17-34-26-12-7-6-11-25(26)33(27(35)13-8-14-28(36)37)18-24(30(34)39)32-29(38)20(2)31-3/h4-7,9-12,15-16,20,24,31H,8,13-14,17-18H2,1-3H3,(H,32,38)(H,36,37)/t20-,24-/m0/s1
• InChIKey: COJWRLRWHVCSIG-RDPSFJRHSA-N
• XLogP: 3.38
• TPSA: 119.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-5-oxopentanoic acid?

The IUPAC name of 5-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-5-oxopentanoic acid (CID 118076635) is 5-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-5-oxopentanoic acid.

What is the SMILES notation for 5-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-5-oxopentanoic acid?

The canonical SMILES for 5-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-5-oxopentanoic acid is CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCC(=O)O)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O.

What is the InChIKey of 5-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-5-oxopentanoic acid?

The InChIKey is COJWRLRWHVCSIG-RDPSFJRHSA-N. The full InChI is InChI=1S/C30H34N4O5/c1-19-15-16-21-9-4-5-10-22(21)23(19)17-34-26-12-7-6-11-25(26)33(27(35)13-8-14-28(36)37)18-24(30(34)39)32-29(38)20(2)31-3/h4-7,9-12,15-16,20,24,31H,8,13-14,17-18H2,1-3H3,(H,32,38)(H,36,37)/t20-,24-/m0/s1.

What are the key properties of 5-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-5-oxopentanoic acid?

5-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-5-oxopentanoic acid has a molecular weight of 530.63 g/mol, XLogP of 3.38, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 118076635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).