methyl N-[[(1R)-2-[4-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]naphthalen-2-yl]-3H-pyrrol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate

C47H56N6O6 — CID 146954146

About methyl N-[[(1R)-2-[4-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]naphthalen-2-yl]-3H-pyrrol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate

methyl N-[[(1R)-2-[4-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]naphthalen-2-yl]-3H-pyrrol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate (PubChem CID 146954146) has the molecular formula C47H56N6O6 and a molecular weight of 801.00 g/mol. Its IUPAC name is methyl N-[[(1R)-2-[4-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]naphthalen-2-yl]-3H-pyrrol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate.

Molecular Properties

• Compound Name: methyl N-[[(1R)-2-[4-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]naphthalen-2-yl]-3H-pyrrol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate
• PubChem CID: 146954146
• Molecular Formula: C47H56N6O6
• Molecular Weight: 801.00 g/mol
• Exact Mass: 800.43
• IUPAC Name: methyl N-[[(1R)-2-[4-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]naphthalen-2-yl]-3H-pyrrol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc4cc(C5=CN=C(C6CCCC[C@H]6C(=O)N(NC(=O)OC)C(C)C)C5)ccc4c3)cc2)C1)C(C)C
• InChI: InChI=1S/C47H56N6O6/c1-28(2)43(50-46(56)58-5)45(55)52-21-9-12-42(52)41-25-36(26-49-41)31-15-13-30(14-16-31)32-17-18-34-23-35(20-19-33(34)22-32)37-24-40(48-27-37)38-10-7-8-11-39(38)44(54)53(29(3)4)51-47(57)59-6/h13-20,22-23,26-29,38-39,42-43H,7-12,21,24-25H2,1-6H3,(H,50,56)(H,51,57)/t38?,39-,42+,43+/m1/s1
• InChIKey: AJHLQNNXGYMDNI-WLRHCCMASA-N
• XLogP: 8.56
• TPSA: 142.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.00
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[[(1R)-2-[4-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]naphthalen-2-yl]-3H-pyrrol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate?

The IUPAC name of methyl N-[[(1R)-2-[4-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]naphthalen-2-yl]-3H-pyrrol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate (CID 146954146) is methyl N-[[(1R)-2-[4-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]naphthalen-2-yl]-3H-pyrrol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate.

What is the SMILES notation for methyl N-[[(1R)-2-[4-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]naphthalen-2-yl]-3H-pyrrol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate?

The canonical SMILES for methyl N-[[(1R)-2-[4-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]naphthalen-2-yl]-3H-pyrrol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc4cc(C5=CN=C(C6CCCC[C@H]6C(=O)N(NC(=O)OC)C(C)C)C5)ccc4c3)cc2)C1)C(C)C.

What is the InChIKey of methyl N-[[(1R)-2-[4-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]naphthalen-2-yl]-3H-pyrrol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate?

The InChIKey is AJHLQNNXGYMDNI-WLRHCCMASA-N. The full InChI is InChI=1S/C47H56N6O6/c1-28(2)43(50-46(56)58-5)45(55)52-21-9-12-42(52)41-25-36(26-49-41)31-15-13-30(14-16-31)32-17-18-34-23-35(20-19-33(34)22-32)37-24-40(48-27-37)38-10-7-8-11-39(38)44(54)53(29(3)4)51-47(57)59-6/h13-20,22-23,26-29,38-39,42-43H,7-12,21,24-25H2,1-6H3,(H,50,56)(H,51,57)/t38?,39-,42+,43+/m1/s1.

What are the key properties of methyl N-[[(1R)-2-[4-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]naphthalen-2-yl]-3H-pyrrol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate?

methyl N-[[(1R)-2-[4-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]naphthalen-2-yl]-3H-pyrrol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate has a molecular weight of 801.00 g/mol, XLogP of 8.56, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[[(1R)-2-[4-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]naphthalen-2-yl]-3H-pyrrol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate is sourced from PubChem (CID 146954146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).