(3S)-3-[[2-[(3R)-5-(2-acetamidoacetyl)-3-(naphthalene-1-carbonylamino)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid

C30H31N5O7 — CID 59120951

About (3S)-3-[[2-[(3R)-5-(2-acetamidoacetyl)-3-(naphthalene-1-carbonylamino)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid

(3S)-3-[[2-[(3R)-5-(2-acetamidoacetyl)-3-(naphthalene-1-carbonylamino)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid (PubChem CID 59120951) has the molecular formula C30H31N5O7 and a molecular weight of 573.61 g/mol. Its IUPAC name is (3S)-3-[[2-[(3R)-5-(2-acetamidoacetyl)-3-(naphthalene-1-carbonylamino)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[2-[(3R)-5-(2-acetamidoacetyl)-3-(naphthalene-1-carbonylamino)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid
• PubChem CID: 59120951
• Molecular Formula: C30H31N5O7
• Molecular Weight: 573.61 g/mol
• Exact Mass: 573.22
• IUPAC Name: (3S)-3-[[2-[(3R)-5-(2-acetamidoacetyl)-3-(naphthalene-1-carbonylamino)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid
• SMILES: CC(=O)NCC(=O)N1C[C@H](NC(=O)c2cccc3ccccc23)CN(CC(=O)N[C@H](C=O)CC(=O)O)c2ccccc21
• InChI: InChI=1S/C30H31N5O7/c1-19(37)31-14-28(39)35-16-22(33-30(42)24-10-6-8-20-7-2-3-9-23(20)24)15-34(25-11-4-5-12-26(25)35)17-27(38)32-21(18-36)13-29(40)41/h2-12,18,21-22H,13-17H2,1H3,(H,31,37)(H,32,38)(H,33,42)(H,40,41)/t21-,22+/m0/s1
• InChIKey: RRMORFAOSVBPHY-FCHUYYIVSA-N
• XLogP: 1.09
• TPSA: 165.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.61
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[(3R)-5-(2-acetamidoacetyl)-3-(naphthalene-1-carbonylamino)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[2-[(3R)-5-(2-acetamidoacetyl)-3-(naphthalene-1-carbonylamino)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid (CID 59120951) is (3S)-3-[[2-[(3R)-5-(2-acetamidoacetyl)-3-(naphthalene-1-carbonylamino)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[2-[(3R)-5-(2-acetamidoacetyl)-3-(naphthalene-1-carbonylamino)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[2-[(3R)-5-(2-acetamidoacetyl)-3-(naphthalene-1-carbonylamino)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid is CC(=O)NCC(=O)N1C[C@H](NC(=O)c2cccc3ccccc23)CN(CC(=O)N[C@H](C=O)CC(=O)O)c2ccccc21.

What is the InChIKey of (3S)-3-[[2-[(3R)-5-(2-acetamidoacetyl)-3-(naphthalene-1-carbonylamino)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid?

The InChIKey is RRMORFAOSVBPHY-FCHUYYIVSA-N. The full InChI is InChI=1S/C30H31N5O7/c1-19(37)31-14-28(39)35-16-22(33-30(42)24-10-6-8-20-7-2-3-9-23(20)24)15-34(25-11-4-5-12-26(25)35)17-27(38)32-21(18-36)13-29(40)41/h2-12,18,21-22H,13-17H2,1H3,(H,31,37)(H,32,38)(H,33,42)(H,40,41)/t21-,22+/m0/s1.

What are the key properties of (3S)-3-[[2-[(3R)-5-(2-acetamidoacetyl)-3-(naphthalene-1-carbonylamino)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid?

(3S)-3-[[2-[(3R)-5-(2-acetamidoacetyl)-3-(naphthalene-1-carbonylamino)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 573.61 g/mol, XLogP of 1.09, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[2-[(3R)-5-(2-acetamidoacetyl)-3-(naphthalene-1-carbonylamino)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 59120951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).