4-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3,8,9-tetrahydro-1,5-benzodiazepin-1-yl]-4-oxobutanoic acid

C29H34N4O5 — CID 163437559

About 4-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3,8,9-tetrahydro-1,5-benzodiazepin-1-yl]-4-oxobutanoic acid

4-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3,8,9-tetrahydro-1,5-benzodiazepin-1-yl]-4-oxobutanoic acid (PubChem CID 163437559) has the molecular formula C29H34N4O5 and a molecular weight of 518.61 g/mol. Its IUPAC name is 4-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3,8,9-tetrahydro-1,5-benzodiazepin-1-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3,8,9-tetrahydro-1,5-benzodiazepin-1-yl]-4-oxobutanoic acid
• PubChem CID: 163437559
• Molecular Formula: C29H34N4O5
• Molecular Weight: 518.61 g/mol
• Exact Mass: 518.25
• IUPAC Name: 4-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3,8,9-tetrahydro-1,5-benzodiazepin-1-yl]-4-oxobutanoic acid
• SMILES: CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCC(=O)O)C2=C(C=CCC2)N(Cc2c(C)ccc3ccccc23)C1=O
• InChI: InChI=1S/C29H34N4O5/c1-18-12-13-20-8-4-5-9-21(20)22(18)16-33-25-11-7-6-10-24(25)32(26(34)14-15-27(35)36)17-23(29(33)38)31-28(37)19(2)30-3/h4-5,7-9,11-13,19,23,30H,6,10,14-17H2,1-3H3,(H,31,37)(H,35,36)/t19-,23-/m0/s1
• InChIKey: AVTOHYDIQKKUEN-CVDCTZTESA-N
• XLogP: 2.84
• TPSA: 119.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3,8,9-tetrahydro-1,5-benzodiazepin-1-yl]-4-oxobutanoic acid?

The IUPAC name of 4-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3,8,9-tetrahydro-1,5-benzodiazepin-1-yl]-4-oxobutanoic acid (CID 163437559) is 4-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3,8,9-tetrahydro-1,5-benzodiazepin-1-yl]-4-oxobutanoic acid.

What is the SMILES notation for 4-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3,8,9-tetrahydro-1,5-benzodiazepin-1-yl]-4-oxobutanoic acid?

The canonical SMILES for 4-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3,8,9-tetrahydro-1,5-benzodiazepin-1-yl]-4-oxobutanoic acid is CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCC(=O)O)C2=C(C=CCC2)N(Cc2c(C)ccc3ccccc23)C1=O.

What is the InChIKey of 4-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3,8,9-tetrahydro-1,5-benzodiazepin-1-yl]-4-oxobutanoic acid?

The InChIKey is AVTOHYDIQKKUEN-CVDCTZTESA-N. The full InChI is InChI=1S/C29H34N4O5/c1-18-12-13-20-8-4-5-9-21(20)22(18)16-33-25-11-7-6-10-24(25)32(26(34)14-15-27(35)36)17-23(29(33)38)31-28(37)19(2)30-3/h4-5,7-9,11-13,19,23,30H,6,10,14-17H2,1-3H3,(H,31,37)(H,35,36)/t19-,23-/m0/s1.

What are the key properties of 4-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3,8,9-tetrahydro-1,5-benzodiazepin-1-yl]-4-oxobutanoic acid?

4-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3,8,9-tetrahydro-1,5-benzodiazepin-1-yl]-4-oxobutanoic acid has a molecular weight of 518.61 g/mol, XLogP of 2.84, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3,8,9-tetrahydro-1,5-benzodiazepin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 163437559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).