methyl N-[(2S)-1-[(2S)-2-[[[4-[5-[4-[[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]carbamoyl]phenyl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]benzoyl]amino]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C50H67N9O8 — CID 88993685

About methyl N-[(2S)-1-[(2S)-2-[[[4-[5-[4-[[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]carbamoyl]phenyl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]benzoyl]amino]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[[[4-[5-[4-[[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]carbamoyl]phenyl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]benzoyl]amino]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 88993685) has the molecular formula C50H67N9O8 and a molecular weight of 922.14 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[[[4-[5-[4-[[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]carbamoyl]phenyl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]benzoyl]amino]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[[[4-[5-[4-[[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]carbamoyl]phenyl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]benzoyl]amino]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 88993685
• Molecular Formula: C50H67N9O8
• Molecular Weight: 922.14 g/mol
• Exact Mass: 921.51
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[[[4-[5-[4-[[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]carbamoyl]phenyl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]benzoyl]amino]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NNC(=O)c1ccc(C2CCC(c3ccc(C(=O)NNC(=O)[C@@H]4CCCN4C(=O)[C@@H](N)C(C)C)cc3)N2c2ccc(C(C)(C)C)cc2)cc1)C(C)C
• InChI: InChI=1S/C50H67N9O8/c1-29(2)41(51)47(64)57-27-9-11-39(57)45(62)55-53-43(60)33-17-13-31(14-18-33)37-25-26-38(59(37)36-23-21-35(22-24-36)50(5,6)7)32-15-19-34(20-16-32)44(61)54-56-46(63)40-12-10-28-58(40)48(65)42(30(3)4)52-49(66)67-8/h13-24,29-30,37-42H,9-12,25-28,51H2,1-8H3,(H,52,66)(H,53,60)(H,54,61)(H,55,62)(H,56,63)/t37?,38?,39-,40-,41-,42-/m0/s1
• InChIKey: QUERJUXUPQGNLF-CFZVUKTNSA-N
• XLogP: 4.93
• TPSA: 224.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	922.14
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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-[(2S)-1-[(2S)-2-[[[4-[5-[4-[[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]carbamoyl]phenyl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]benzoyl]amino]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[[[4-[5-[4-[[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]carbamoyl]phenyl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]benzoyl]amino]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 88993685) is methyl N-[(2S)-1-[(2S)-2-[[[4-[5-[4-[[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]carbamoyl]phenyl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]benzoyl]amino]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[[[4-[5-[4-[[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]carbamoyl]phenyl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]benzoyl]amino]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[[[4-[5-[4-[[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]carbamoyl]phenyl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]benzoyl]amino]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NNC(=O)c1ccc(C2CCC(c3ccc(C(=O)NNC(=O)[C@@H]4CCCN4C(=O)[C@@H](N)C(C)C)cc3)N2c2ccc(C(C)(C)C)cc2)cc1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[[[4-[5-[4-[[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]carbamoyl]phenyl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]benzoyl]amino]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is QUERJUXUPQGNLF-CFZVUKTNSA-N. The full InChI is InChI=1S/C50H67N9O8/c1-29(2)41(51)47(64)57-27-9-11-39(57)45(62)55-53-43(60)33-17-13-31(14-18-33)37-25-26-38(59(37)36-23-21-35(22-24-36)50(5,6)7)32-15-19-34(20-16-32)44(61)54-56-46(63)40-12-10-28-58(40)48(65)42(30(3)4)52-49(66)67-8/h13-24,29-30,37-42H,9-12,25-28,51H2,1-8H3,(H,52,66)(H,53,60)(H,54,61)(H,55,62)(H,56,63)/t37?,38?,39-,40-,41-,42-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[[[4-[5-[4-[[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]carbamoyl]phenyl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]benzoyl]amino]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[[[4-[5-[4-[[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]carbamoyl]phenyl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]benzoyl]amino]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 922.14 g/mol, XLogP of 4.93, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[[[4-[5-[4-[[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]carbamoyl]phenyl]-1-(4-tert-butylphenyl)pyrrolidin-2-yl]benzoyl]amino]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 88993685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).