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

C33H40N4O6 — CID 118292613

About [(2S)-1-[[(3S,4S)-5-acetyl-1-[(2-methoxynaphthalen-1-yl)methyl]-4-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-1-[(2-methoxynaphthalen-1-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-methylcarbamic acid (PubChem CID 118292613) has the molecular formula C33H40N4O6 and a molecular weight of 588.71 g/mol. Its IUPAC name is [(2S)-1-[[(3S,4S)-5-acetyl-1-[(2-methoxynaphthalen-1-yl)methyl]-4-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-1-[(2-methoxynaphthalen-1-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-methylcarbamic acid
• PubChem CID: 118292613
• Molecular Formula: C33H40N4O6
• Molecular Weight: 588.71 g/mol
• Exact Mass: 588.29
• IUPAC Name: [(2S)-1-[[(3S,4S)-5-acetyl-1-[(2-methoxynaphthalen-1-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-methylcarbamic acid
• SMILES: COc1ccc2ccccc2c1CN1C(=O)[C@@H](NC(=O)[C@H](CC(C)(C)C)N(C)C(=O)O)[C@H](C)N(C(C)=O)c2ccccc21
• InChI: InChI=1S/C33H40N4O6/c1-20-29(34-30(39)27(18-33(3,4)5)35(6)32(41)42)31(40)36(25-14-10-11-15-26(25)37(20)21(2)38)19-24-23-13-9-8-12-22(23)16-17-28(24)43-7/h8-17,20,27,29H,18-19H2,1-7H3,(H,34,39)(H,41,42)/t20-,27-,29-/m0/s1
• InChIKey: LFYDFCMCANGOFB-UZEWVABRSA-N
• XLogP: 5.04
• TPSA: 119.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.71
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(3S,4S)-5-acetyl-1-[(2-methoxynaphthalen-1-yl)methyl]-4-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-1-[(2-methoxynaphthalen-1-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-methylcarbamic acid (CID 118292613) is [(2S)-1-[[(3S,4S)-5-acetyl-1-[(2-methoxynaphthalen-1-yl)methyl]-4-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-1-[(2-methoxynaphthalen-1-yl)methyl]-4-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-1-[(2-methoxynaphthalen-1-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-methylcarbamic acid is COc1ccc2ccccc2c1CN1C(=O)[C@@H](NC(=O)[C@H](CC(C)(C)C)N(C)C(=O)O)[C@H](C)N(C(C)=O)c2ccccc21.

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

The InChIKey is LFYDFCMCANGOFB-UZEWVABRSA-N. The full InChI is InChI=1S/C33H40N4O6/c1-20-29(34-30(39)27(18-33(3,4)5)35(6)32(41)42)31(40)36(25-14-10-11-15-26(25)37(20)21(2)38)19-24-23-13-9-8-12-22(23)16-17-28(24)43-7/h8-17,20,27,29H,18-19H2,1-7H3,(H,34,39)(H,41,42)/t20-,27-,29-/m0/s1.

What are the key properties of [(2S)-1-[[(3S,4S)-5-acetyl-1-[(2-methoxynaphthalen-1-yl)methyl]-4-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-1-[(2-methoxynaphthalen-1-yl)methyl]-4-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 588.71 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(3S,4S)-5-acetyl-1-[(2-methoxynaphthalen-1-yl)methyl]-4-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 118292613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).