methyl (3S)-3-[2-[2-[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate

C54H71N3O8 — CID 147876057

About methyl (3S)-3-[2-[2-[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate

methyl (3S)-3-[2-[2-[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate (PubChem CID 147876057) has the molecular formula C54H71N3O8 and a molecular weight of 890.17 g/mol. Its IUPAC name is methyl (3S)-3-[2-[2-[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[2-[2-[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate
• PubChem CID: 147876057
• Molecular Formula: C54H71N3O8
• Molecular Weight: 890.17 g/mol
• Exact Mass: 889.52
• IUPAC Name: methyl (3S)-3-[2-[2-[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate
• SMILES: COC(=O)C[C@H](C(=O)N1CCCC1C(=O)Cc1ccc([C@@H]2CC[C@@H](c3ccc(CC(=O)[C@@H]4CCCN4C(=O)[C@@H](CC(=O)OC)C(C)C)cc3)N2c2ccc(C(C)(C)C)cc2)cc1)C(C)C
• InChI: InChI=1S/C54H71N3O8/c1-34(2)42(32-50(60)64-8)52(62)55-28-10-12-46(55)48(58)30-36-14-18-38(19-15-36)44-26-27-45(57(44)41-24-22-40(23-25-41)54(5,6)7)39-20-16-37(17-21-39)31-49(59)47-13-11-29-56(47)53(63)43(35(3)4)33-51(61)65-9/h14-25,34-35,42-47H,10-13,26-33H2,1-9H3/t42-,43-,44-,45-,46-,47?/m0/s1
• InChIKey: HZNXPILUDQMZGC-FJLDGVDQSA-N
• XLogP: 8.94
• TPSA: 130.60 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.17
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[2-[2-[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The IUPAC name of methyl (3S)-3-[2-[2-[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate (CID 147876057) is methyl (3S)-3-[2-[2-[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

What is the SMILES notation for methyl (3S)-3-[2-[2-[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The canonical SMILES for methyl (3S)-3-[2-[2-[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate is COC(=O)C[C@H](C(=O)N1CCCC1C(=O)Cc1ccc([C@@H]2CC[C@@H](c3ccc(CC(=O)[C@@H]4CCCN4C(=O)[C@@H](CC(=O)OC)C(C)C)cc3)N2c2ccc(C(C)(C)C)cc2)cc1)C(C)C.

What is the InChIKey of methyl (3S)-3-[2-[2-[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The InChIKey is HZNXPILUDQMZGC-FJLDGVDQSA-N. The full InChI is InChI=1S/C54H71N3O8/c1-34(2)42(32-50(60)64-8)52(62)55-28-10-12-46(55)48(58)30-36-14-18-38(19-15-36)44-26-27-45(57(44)41-24-22-40(23-25-41)54(5,6)7)39-20-16-37(17-21-39)31-49(59)47-13-11-29-56(47)53(63)43(35(3)4)33-51(61)65-9/h14-25,34-35,42-47H,10-13,26-33H2,1-9H3/t42-,43-,44-,45-,46-,47?/m0/s1.

What are the key properties of methyl (3S)-3-[2-[2-[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

methyl (3S)-3-[2-[2-[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate has a molecular weight of 890.17 g/mol, XLogP of 8.94, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[2-[2-[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[2-[(2S)-1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrolidin-2-yl]phenyl]acetyl]pyrrolidine-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 147876057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).