[(2S)-1-[[(3S,4S)-1-[(7-methoxy-2-oxochromen-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-methylcarbamic acid

C33H40N4O10S — CID 118292601

About [(2S)-1-[[(3S,4S)-1-[(7-methoxy-2-oxochromen-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-methylcarbamic acid

[(2S)-1-[[(3S,4S)-1-[(7-methoxy-2-oxochromen-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-methylcarbamic acid (PubChem CID 118292601) has the molecular formula C33H40N4O10S and a molecular weight of 684.77 g/mol. Its IUPAC name is [(2S)-1-[[(3S,4S)-1-[(7-methoxy-2-oxochromen-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-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)-1-[(7-methoxy-2-oxochromen-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-methylcarbamic acid
• PubChem CID: 118292601
• Molecular Formula: C33H40N4O10S
• Molecular Weight: 684.77 g/mol
• Exact Mass: 684.25
• IUPAC Name: [(2S)-1-[[(3S,4S)-1-[(7-methoxy-2-oxochromen-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-methylcarbamic acid
• SMILES: COc1ccc2c(CN3C(=O)[C@@H](NC(=O)[C@H](CC(C)(C)C)N(C)C(=O)O)[C@H](C)N(C(=O)CS(C)(=O)=O)c4ccccc43)cc(=O)oc2c1
• InChI: InChI=1S/C33H40N4O10S/c1-19-29(34-30(40)25(16-33(2,3)4)35(5)32(42)43)31(41)36(17-20-14-28(39)47-26-15-21(46-6)12-13-22(20)26)23-10-8-9-11-24(23)37(19)27(38)18-48(7,44)45/h8-15,19,25,29H,16-18H2,1-7H3,(H,34,40)(H,42,43)/t19-,25-,29-/m0/s1
• InChIKey: OAESKLLTPIHZBW-AHGJQYSPSA-N
• XLogP: 3.01
• TPSA: 183.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.77
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(3S,4S)-1-[(7-methoxy-2-oxochromen-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-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)-1-[(7-methoxy-2-oxochromen-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-methylcarbamic acid (CID 118292601) is [(2S)-1-[[(3S,4S)-1-[(7-methoxy-2-oxochromen-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-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)-1-[(7-methoxy-2-oxochromen-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-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)-1-[(7-methoxy-2-oxochromen-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-methylcarbamic acid is COc1ccc2c(CN3C(=O)[C@@H](NC(=O)[C@H](CC(C)(C)C)N(C)C(=O)O)[C@H](C)N(C(=O)CS(C)(=O)=O)c4ccccc43)cc(=O)oc2c1.

What is the InChIKey of [(2S)-1-[[(3S,4S)-1-[(7-methoxy-2-oxochromen-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-methylcarbamic acid?

The InChIKey is OAESKLLTPIHZBW-AHGJQYSPSA-N. The full InChI is InChI=1S/C33H40N4O10S/c1-19-29(34-30(40)25(16-33(2,3)4)35(5)32(42)43)31(41)36(17-20-14-28(39)47-26-15-21(46-6)12-13-22(20)26)23-10-8-9-11-24(23)37(19)27(38)18-48(7,44)45/h8-15,19,25,29H,16-18H2,1-7H3,(H,34,40)(H,42,43)/t19-,25-,29-/m0/s1.

What are the key properties of [(2S)-1-[[(3S,4S)-1-[(7-methoxy-2-oxochromen-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-methylcarbamic acid?

[(2S)-1-[[(3S,4S)-1-[(7-methoxy-2-oxochromen-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-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 684.77 g/mol, XLogP of 3.01, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(3S,4S)-1-[(7-methoxy-2-oxochromen-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-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 118292601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).