methyl N-[(2S)-1-[(2S)-2-[5-[4-[(2R,5S)-1-(4-tert-butylphenyl)-5-[4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]carbamoyl]pyrrolidin-1-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C52H68N8O7 — CID 87320305

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[(2R,5S)-1-(4-tert-butylphenyl)-5-[4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]carbamoyl]pyrrolidin-1-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[4-[(2R,5S)-1-(4-tert-butylphenyl)-5-[4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]carbamoyl]pyrrolidin-1-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 87320305) has the molecular formula C52H68N8O7 and a molecular weight of 917.16 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[(2R,5S)-1-(4-tert-butylphenyl)-5-[4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]carbamoyl]pyrrolidin-1-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[(2R,5S)-1-(4-tert-butylphenyl)-5-[4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]carbamoyl]pyrrolidin-1-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 87320305
• Molecular Formula: C52H68N8O7
• Molecular Weight: 917.16 g/mol
• Exact Mass: 916.52
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[(2R,5S)-1-(4-tert-butylphenyl)-5-[4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]carbamoyl]pyrrolidin-1-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)NC(=O)[C@@H]1CCCN1c1ccc([C@@H]2CC[C@H](c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)N2c2ccc(C(C)(C)C)cc2)cc1)C(C)C
• InChI: InChI=1S/C52H68N8O7/c1-31(2)44(55-50(64)66-8)48(62)57-47(61)43-13-11-28-58(43)37-22-18-35(19-23-37)41-27-26-40(60(41)38-24-20-36(21-25-38)52(5,6)7)34-16-14-33(15-17-34)39-30-53-46(54-39)42-12-10-29-59(42)49(63)45(32(3)4)56-51(65)67-9/h14-25,30-32,40-45H,10-13,26-29H2,1-9H3,(H,53,54)(H,55,64)(H,56,65)(H,57,61,62)/t40-,41+,42+,43+,44+,45+/m1/s1
• InChIKey: MPWWHWLXJHMKKS-BJSWLHQCSA-N
• XLogP: 8.49
• TPSA: 178.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.16
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[(2R,5S)-1-(4-tert-butylphenyl)-5-[4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]carbamoyl]pyrrolidin-1-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[(2R,5S)-1-(4-tert-butylphenyl)-5-[4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]carbamoyl]pyrrolidin-1-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 87320305) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[(2R,5S)-1-(4-tert-butylphenyl)-5-[4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]carbamoyl]pyrrolidin-1-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[4-[(2R,5S)-1-(4-tert-butylphenyl)-5-[4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]carbamoyl]pyrrolidin-1-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[4-[(2R,5S)-1-(4-tert-butylphenyl)-5-[4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]carbamoyl]pyrrolidin-1-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)NC(=O)[C@@H]1CCCN1c1ccc([C@@H]2CC[C@H](c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)N2c2ccc(C(C)(C)C)cc2)cc1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[4-[(2R,5S)-1-(4-tert-butylphenyl)-5-[4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]carbamoyl]pyrrolidin-1-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is MPWWHWLXJHMKKS-BJSWLHQCSA-N. The full InChI is InChI=1S/C52H68N8O7/c1-31(2)44(55-50(64)66-8)48(62)57-47(61)43-13-11-28-58(43)37-22-18-35(19-23-37)41-27-26-40(60(41)38-24-20-36(21-25-38)52(5,6)7)34-16-14-33(15-17-34)39-30-53-46(54-39)42-12-10-29-59(42)49(63)45(32(3)4)56-51(65)67-9/h14-25,30-32,40-45H,10-13,26-29H2,1-9H3,(H,53,54)(H,55,64)(H,56,65)(H,57,61,62)/t40-,41+,42+,43+,44+,45+/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[4-[(2R,5S)-1-(4-tert-butylphenyl)-5-[4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]carbamoyl]pyrrolidin-1-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[4-[(2R,5S)-1-(4-tert-butylphenyl)-5-[4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]carbamoyl]pyrrolidin-1-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 917.16 g/mol, XLogP of 8.49, 13 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-[5-[4-[(2R,5S)-1-(4-tert-butylphenyl)-5-[4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]carbamoyl]pyrrolidin-1-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 87320305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).