(2S)-N-[5-(1-adamantylmethyl)-1-[(2-methoxynaphthalen-1-yl)methyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-2-aminopropanamide

C35H40N4O4 — CID 122531539

About (2S)-N-[5-(1-adamantylmethyl)-1-[(2-methoxynaphthalen-1-yl)methyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-2-aminopropanamide

(2S)-N-[5-(1-adamantylmethyl)-1-[(2-methoxynaphthalen-1-yl)methyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-2-aminopropanamide (PubChem CID 122531539) has the molecular formula C35H40N4O4 and a molecular weight of 580.73 g/mol. Its IUPAC name is (2S)-N-[5-(1-adamantylmethyl)-1-[(2-methoxynaphthalen-1-yl)methyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-2-aminopropanamide.

Molecular Properties

• Compound Name: (2S)-N-[5-(1-adamantylmethyl)-1-[(2-methoxynaphthalen-1-yl)methyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-2-aminopropanamide
• PubChem CID: 122531539
• Molecular Formula: C35H40N4O4
• Molecular Weight: 580.73 g/mol
• Exact Mass: 580.30
• IUPAC Name: (2S)-N-[5-(1-adamantylmethyl)-1-[(2-methoxynaphthalen-1-yl)methyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-2-aminopropanamide
• SMILES: COc1ccc2ccccc2c1CN1C(=O)C(NC(=O)[C@H](C)N)C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2ccccc21
• InChI: InChI=1S/C35H40N4O4/c1-21(36)32(40)37-31-33(41)38(19-27-26-8-4-3-7-25(26)11-12-30(27)43-2)28-9-5-6-10-29(28)39(34(31)42)20-35-16-22-13-23(17-35)15-24(14-22)18-35/h3-12,21-24,31H,13-20,36H2,1-2H3,(H,37,40)/t21-,22?,23?,24?,31?,35?/m0/s1
• InChIKey: FLYPMMIOPVMWBS-LWMOJHMESA-N
• XLogP: 4.78
• TPSA: 104.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.73
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-(1-adamantylmethyl)-1-[(2-methoxynaphthalen-1-yl)methyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-2-aminopropanamide?

The IUPAC name of (2S)-N-[5-(1-adamantylmethyl)-1-[(2-methoxynaphthalen-1-yl)methyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-2-aminopropanamide (CID 122531539) is (2S)-N-[5-(1-adamantylmethyl)-1-[(2-methoxynaphthalen-1-yl)methyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-2-aminopropanamide.

What is the SMILES notation for (2S)-N-[5-(1-adamantylmethyl)-1-[(2-methoxynaphthalen-1-yl)methyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-2-aminopropanamide?

The canonical SMILES for (2S)-N-[5-(1-adamantylmethyl)-1-[(2-methoxynaphthalen-1-yl)methyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-2-aminopropanamide is COc1ccc2ccccc2c1CN1C(=O)C(NC(=O)[C@H](C)N)C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2ccccc21.

What is the InChIKey of (2S)-N-[5-(1-adamantylmethyl)-1-[(2-methoxynaphthalen-1-yl)methyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-2-aminopropanamide?

The InChIKey is FLYPMMIOPVMWBS-LWMOJHMESA-N. The full InChI is InChI=1S/C35H40N4O4/c1-21(36)32(40)37-31-33(41)38(19-27-26-8-4-3-7-25(26)11-12-30(27)43-2)28-9-5-6-10-29(28)39(34(31)42)20-35-16-22-13-23(17-35)15-24(14-22)18-35/h3-12,21-24,31H,13-20,36H2,1-2H3,(H,37,40)/t21-,22?,23?,24?,31?,35?/m0/s1.

What are the key properties of (2S)-N-[5-(1-adamantylmethyl)-1-[(2-methoxynaphthalen-1-yl)methyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-2-aminopropanamide?

(2S)-N-[5-(1-adamantylmethyl)-1-[(2-methoxynaphthalen-1-yl)methyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-2-aminopropanamide has a molecular weight of 580.73 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[5-(1-adamantylmethyl)-1-[(2-methoxynaphthalen-1-yl)methyl]-2,4-dioxo-1,5-benzodiazepin-3-yl]-2-aminopropanamide is sourced from PubChem (CID 122531539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).