[(2S)-1-[[(3S,4S)-5-acetyl-4-methyl-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-methylcarbamic acid

C33H40N4O5 — CID 118292625

About [(2S)-1-[[(3S,4S)-5-acetyl-4-methyl-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-methylcarbamic acid

[(2S)-1-[[(3S,4S)-5-acetyl-4-methyl-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-methylcarbamic acid (PubChem CID 118292625) has the molecular formula C33H40N4O5 and a molecular weight of 572.71 g/mol. Its IUPAC name is [(2S)-1-[[(3S,4S)-5-acetyl-4-methyl-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[[(3S,4S)-5-acetyl-4-methyl-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-methylcarbamic acid
• PubChem CID: 118292625
• Molecular Formula: C33H40N4O5
• Molecular Weight: 572.71 g/mol
• Exact Mass: 572.30
• IUPAC Name: [(2S)-1-[[(3S,4S)-5-acetyl-4-methyl-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-methylcarbamic acid
• SMILES: CC(=O)N1c2ccccc2N(Cc2c(C)ccc3ccccc23)C(=O)[C@@H](NC(=O)[C@H](CC(C)(C)C)N(C)C(=O)O)[C@@H]1C
• InChI: InChI=1S/C33H40N4O5/c1-20-16-17-23-12-8-9-13-24(23)25(20)19-36-26-14-10-11-15-27(26)37(22(3)38)21(2)29(31(36)40)34-30(39)28(18-33(4,5)6)35(7)32(41)42/h8-17,21,28-29H,18-19H2,1-7H3,(H,34,39)(H,41,42)/t21-,28-,29-/m0/s1
• InChIKey: BEOFTKCCHORGIA-IZKCBNJNSA-N
• XLogP: 5.34
• TPSA: 110.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.71
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(3S,4S)-5-acetyl-4-methyl-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-methylcarbamic acid?

The IUPAC name of [(2S)-1-[[(3S,4S)-5-acetyl-4-methyl-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-methylcarbamic acid (CID 118292625) is [(2S)-1-[[(3S,4S)-5-acetyl-4-methyl-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-methylcarbamic acid.

What is the SMILES notation for [(2S)-1-[[(3S,4S)-5-acetyl-4-methyl-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-methylcarbamic acid?

The canonical SMILES for [(2S)-1-[[(3S,4S)-5-acetyl-4-methyl-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-methylcarbamic acid is CC(=O)N1c2ccccc2N(Cc2c(C)ccc3ccccc23)C(=O)[C@@H](NC(=O)[C@H](CC(C)(C)C)N(C)C(=O)O)[C@@H]1C.

What is the InChIKey of [(2S)-1-[[(3S,4S)-5-acetyl-4-methyl-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-methylcarbamic acid?

The InChIKey is BEOFTKCCHORGIA-IZKCBNJNSA-N. The full InChI is InChI=1S/C33H40N4O5/c1-20-16-17-23-12-8-9-13-24(23)25(20)19-36-26-14-10-11-15-27(26)37(22(3)38)21(2)29(31(36)40)34-30(39)28(18-33(4,5)6)35(7)32(41)42/h8-17,21,28-29H,18-19H2,1-7H3,(H,34,39)(H,41,42)/t21-,28-,29-/m0/s1.

What are the key properties of [(2S)-1-[[(3S,4S)-5-acetyl-4-methyl-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-methylcarbamic acid?

[(2S)-1-[[(3S,4S)-5-acetyl-4-methyl-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-methylcarbamic acid has a molecular weight of 572.71 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(3S,4S)-5-acetyl-4-methyl-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 118292625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).