methyl N-[(2S)-1-[(2S)-2-[[4-[(2S,5S)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-(4-phenylphenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C52H63N7O8 — CID 59616653

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

methyl N-[(2S)-1-[(2S)-2-[[4-[(2S,5S)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-(4-phenylphenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 59616653) has the molecular formula C52H63N7O8 and a molecular weight of 914.12 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[[4-[(2S,5S)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-(4-phenylphenyl)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-[(2S,5S)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-(4-phenylphenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 59616653
• Molecular Formula: C52H63N7O8
• Molecular Weight: 914.12 g/mol
• Exact Mass: 913.47
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[[4-[(2S,5S)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-(4-phenylphenyl)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]2CC[C@@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)N2c2ccc(-c3ccccc3)cc2)cc1)C(C)C
• InChI: InChI=1S/C52H63N7O8/c1-32(2)45(55-51(64)66-5)49(62)57-30-10-14-43(57)47(60)53-38-22-16-36(17-23-38)41-28-29-42(59(41)40-26-20-35(21-27-40)34-12-8-7-9-13-34)37-18-24-39(25-19-37)54-48(61)44-15-11-31-58(44)50(63)46(33(3)4)56-52(65)67-6/h7-9,12-13,16-27,32-33,41-46H,10-11,14-15,28-31H2,1-6H3,(H,53,60)(H,54,61)(H,55,64)(H,56,65)/t41-,42-,43-,44-,45-,46-/m0/s1
• InChIKey: FBNJGYUFFYHRNT-JSHGGYKJSA-N
• XLogP: 8.06
• TPSA: 178.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	914.12
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[[4-[(2S,5S)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-(4-phenylphenyl)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-[(2S,5S)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-(4-phenylphenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 59616653) is methyl N-[(2S)-1-[(2S)-2-[[4-[(2S,5S)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-(4-phenylphenyl)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-[(2S,5S)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-(4-phenylphenyl)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-[(2S,5S)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-(4-phenylphenyl)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]2CC[C@@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)N2c2ccc(-c3ccccc3)cc2)cc1)C(C)C.

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

The InChIKey is FBNJGYUFFYHRNT-JSHGGYKJSA-N. The full InChI is InChI=1S/C52H63N7O8/c1-32(2)45(55-51(64)66-5)49(62)57-30-10-14-43(57)47(60)53-38-22-16-36(17-23-38)41-28-29-42(59(41)40-26-20-35(21-27-40)34-12-8-7-9-13-34)37-18-24-39(25-19-37)54-48(61)44-15-11-31-58(44)50(63)46(33(3)4)56-52(65)67-6/h7-9,12-13,16-27,32-33,41-46H,10-11,14-15,28-31H2,1-6H3,(H,53,60)(H,54,61)(H,55,64)(H,56,65)/t41-,42-,43-,44-,45-,46-/m0/s1.

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

methyl N-[(2S)-1-[(2S)-2-[[4-[(2S,5S)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-(4-phenylphenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 914.12 g/mol, XLogP of 8.06, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[[4-[(2S,5S)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-(4-phenylphenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 59616653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).