methyl N-[(2S)-1-[(2S)-2-[[4-[(2R)-1-[4-methoxy-2-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C47H61N7O9 — CID 163819003

About methyl N-[(2S)-1-[(2S)-2-[[4-[(2R)-1-[4-methoxy-2-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[[4-[(2R)-1-[4-methoxy-2-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 163819003) has the molecular formula C47H61N7O9 and a molecular weight of 868.05 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[[4-[(2R)-1-[4-methoxy-2-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[[4-[(2R)-1-[4-methoxy-2-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 163819003
• Molecular Formula: C47H61N7O9
• Molecular Weight: 868.05 g/mol
• Exact Mass: 867.45
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[[4-[(2R)-1-[4-methoxy-2-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@H]2CCCN2c2ccc(OC)cc2-c2cccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)c2)cc1)C(C)C
• InChI: InChI=1S/C47H61N7O9/c1-28(2)40(50-46(59)62-6)44(57)53-24-10-15-38(53)42(55)48-32-19-17-30(18-20-32)36-14-9-23-52(36)37-22-21-34(61-5)27-35(37)31-12-8-13-33(26-31)49-43(56)39-16-11-25-54(39)45(58)41(29(3)4)51-47(60)63-7/h8,12-13,17-22,26-29,36,38-41H,9-11,14-16,23-25H2,1-7H3,(H,48,55)(H,49,56)(H,50,59)(H,51,60)/t36-,38+,39+,40+,41+/m1/s1
• InChIKey: NTUGFCKIMYCQSM-VNSJGQPUSA-N
• XLogP: 6.32
• TPSA: 187.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.05
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[[4-[(2R)-1-[4-methoxy-2-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[[4-[(2R)-1-[4-methoxy-2-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 163819003) is methyl N-[(2S)-1-[(2S)-2-[[4-[(2R)-1-[4-methoxy-2-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[[4-[(2R)-1-[4-methoxy-2-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[[4-[(2R)-1-[4-methoxy-2-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@H]2CCCN2c2ccc(OC)cc2-c2cccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)c2)cc1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[[4-[(2R)-1-[4-methoxy-2-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is NTUGFCKIMYCQSM-VNSJGQPUSA-N. The full InChI is InChI=1S/C47H61N7O9/c1-28(2)40(50-46(59)62-6)44(57)53-24-10-15-38(53)42(55)48-32-19-17-30(18-20-32)36-14-9-23-52(36)37-22-21-34(61-5)27-35(37)31-12-8-13-33(26-31)49-43(56)39-16-11-25-54(39)45(58)41(29(3)4)51-47(60)63-7/h8,12-13,17-22,26-29,36,38-41H,9-11,14-16,23-25H2,1-7H3,(H,48,55)(H,49,56)(H,50,59)(H,51,60)/t36-,38+,39+,40+,41+/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[[4-[(2R)-1-[4-methoxy-2-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[[4-[(2R)-1-[4-methoxy-2-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 868.05 g/mol, XLogP of 6.32, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[[4-[(2R)-1-[4-methoxy-2-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 163819003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).