methyl N-[(3S)-1-[(2S)-2-[5-[9-(benzenesulfonyl)-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1,2-dioxopentan-3-yl]carbamate

C47H53N9O9S — CID 141246573

About methyl N-[(3S)-1-[(2S)-2-[5-[9-(benzenesulfonyl)-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1,2-dioxopentan-3-yl]carbamate

methyl N-[(3S)-1-[(2S)-2-[5-[9-(benzenesulfonyl)-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1,2-dioxopentan-3-yl]carbamate (PubChem CID 141246573) has the molecular formula C47H53N9O9S and a molecular weight of 920.06 g/mol. Its IUPAC name is methyl N-[(3S)-1-[(2S)-2-[5-[9-(benzenesulfonyl)-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1,2-dioxopentan-3-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(3S)-1-[(2S)-2-[5-[9-(benzenesulfonyl)-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1,2-dioxopentan-3-yl]carbamate
• PubChem CID: 141246573
• Molecular Formula: C47H53N9O9S
• Molecular Weight: 920.06 g/mol
• Exact Mass: 919.37
• IUPAC Name: methyl N-[(3S)-1-[(2S)-2-[5-[9-(benzenesulfonyl)-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1,2-dioxopentan-3-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4n(S(=O)(=O)c4ccccc4)c3c2)[nH]1)C(C)C
• InChI: InChI=1S/C47H53N9O9S/c1-26(2)39(52-46(60)64-5)41(57)45(59)55-21-11-15-36(55)43-49-25-34(51-43)29-17-19-32-31-18-16-28(22-37(31)56(38(32)23-29)66(62,63)30-12-8-7-9-13-30)33-24-48-42(50-33)35-14-10-20-54(35)44(58)40(27(3)4)53-47(61)65-6/h7-9,12-13,16-19,22-27,35-36,39-40H,10-11,14-15,20-21H2,1-6H3,(H,48,50)(H,49,51)(H,52,60)(H,53,61)/t35-,36-,39-,40-/m0/s1
• InChIKey: MHTQLJDXROKYJT-KEAHXZLPSA-N
• XLogP: 6.47
• TPSA: 230.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	920.06
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3S)-1-[(2S)-2-[5-[9-(benzenesulfonyl)-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1,2-dioxopentan-3-yl]carbamate?

The IUPAC name of methyl N-[(3S)-1-[(2S)-2-[5-[9-(benzenesulfonyl)-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1,2-dioxopentan-3-yl]carbamate (CID 141246573) is methyl N-[(3S)-1-[(2S)-2-[5-[9-(benzenesulfonyl)-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1,2-dioxopentan-3-yl]carbamate.

What is the SMILES notation for methyl N-[(3S)-1-[(2S)-2-[5-[9-(benzenesulfonyl)-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1,2-dioxopentan-3-yl]carbamate?

The canonical SMILES for methyl N-[(3S)-1-[(2S)-2-[5-[9-(benzenesulfonyl)-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1,2-dioxopentan-3-yl]carbamate is COC(=O)N[C@H](C(=O)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4n(S(=O)(=O)c4ccccc4)c3c2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(3S)-1-[(2S)-2-[5-[9-(benzenesulfonyl)-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1,2-dioxopentan-3-yl]carbamate?

The InChIKey is MHTQLJDXROKYJT-KEAHXZLPSA-N. The full InChI is InChI=1S/C47H53N9O9S/c1-26(2)39(52-46(60)64-5)41(57)45(59)55-21-11-15-36(55)43-49-25-34(51-43)29-17-19-32-31-18-16-28(22-37(31)56(38(32)23-29)66(62,63)30-12-8-7-9-13-30)33-24-48-42(50-33)35-14-10-20-54(35)44(58)40(27(3)4)53-47(61)65-6/h7-9,12-13,16-19,22-27,35-36,39-40H,10-11,14-15,20-21H2,1-6H3,(H,48,50)(H,49,51)(H,52,60)(H,53,61)/t35-,36-,39-,40-/m0/s1.

What are the key properties of methyl N-[(3S)-1-[(2S)-2-[5-[9-(benzenesulfonyl)-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1,2-dioxopentan-3-yl]carbamate?

methyl N-[(3S)-1-[(2S)-2-[5-[9-(benzenesulfonyl)-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1,2-dioxopentan-3-yl]carbamate has a molecular weight of 920.06 g/mol, XLogP of 6.47, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(3S)-1-[(2S)-2-[5-[9-(benzenesulfonyl)-7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-methyl-1,2-dioxopentan-3-yl]carbamate is sourced from PubChem (CID 141246573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).