methyl N-[(2S)-1-[(2S)-2-[[4-[(2R,5R)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-(4-morpholin-4-ylphenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C52H70N8O9 — CID 59616621

About methyl N-[(2S)-1-[(2S)-2-[[4-[(2R,5R)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-(4-morpholin-4-ylphenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[[4-[(2R,5R)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-(4-morpholin-4-ylphenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 59616621) has the molecular formula C52H70N8O9 and a molecular weight of 951.18 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[[4-[(2R,5R)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-(4-morpholin-4-ylphenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[[4-[(2R,5R)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-(4-morpholin-4-ylphenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 59616621
• Molecular Formula: C52H70N8O9
• Molecular Weight: 951.18 g/mol
• Exact Mass: 950.53
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[[4-[(2R,5R)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-(4-morpholin-4-ylphenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@H]2CC[C@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)(C)C)cc3)N2c2ccc(N3CCOCC3)cc2)cc1)C(C)(C)C
• InChI: InChI=1S/C52H70N8O9/c1-51(2,3)43(55-49(65)67-7)47(63)58-27-9-11-41(58)45(61)53-35-17-13-33(14-18-35)39-25-26-40(60(39)38-23-21-37(22-24-38)57-29-31-69-32-30-57)34-15-19-36(20-16-34)54-46(62)42-12-10-28-59(42)48(64)44(52(4,5)6)56-50(66)68-8/h13-24,39-44H,9-12,25-32H2,1-8H3,(H,53,61)(H,54,62)(H,55,65)(H,56,66)/t39-,40-,41+,42+,43-,44-/m1/s1
• InChIKey: NGBWAVNURZSIHG-BCKLERJDSA-N
• XLogP: 7.01
• TPSA: 191.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	951.18
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[[4-[(2R,5R)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-(4-morpholin-4-ylphenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[[4-[(2R,5R)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-(4-morpholin-4-ylphenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 59616621) is methyl N-[(2S)-1-[(2S)-2-[[4-[(2R,5R)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-(4-morpholin-4-ylphenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[[4-[(2R,5R)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-(4-morpholin-4-ylphenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[[4-[(2R,5R)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-(4-morpholin-4-ylphenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@H]2CC[C@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)(C)C)cc3)N2c2ccc(N3CCOCC3)cc2)cc1)C(C)(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[[4-[(2R,5R)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-(4-morpholin-4-ylphenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is NGBWAVNURZSIHG-BCKLERJDSA-N. The full InChI is InChI=1S/C52H70N8O9/c1-51(2,3)43(55-49(65)67-7)47(63)58-27-9-11-41(58)45(61)53-35-17-13-33(14-18-35)39-25-26-40(60(39)38-23-21-37(22-24-38)57-29-31-69-32-30-57)34-15-19-36(20-16-34)54-46(62)42-12-10-28-59(42)48(64)44(52(4,5)6)56-50(66)68-8/h13-24,39-44H,9-12,25-32H2,1-8H3,(H,53,61)(H,54,62)(H,55,65)(H,56,66)/t39-,40-,41+,42+,43-,44-/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[[4-[(2R,5R)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-(4-morpholin-4-ylphenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[[4-[(2R,5R)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-(4-morpholin-4-ylphenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 951.18 g/mol, XLogP of 7.01, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[[4-[(2R,5R)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-(4-morpholin-4-ylphenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 59616621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).