methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[3-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-2-(4-cyclopropylphenyl)cyclopentyl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C50H64N6O8 — CID 140586244

About methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[3-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-2-(4-cyclopropylphenyl)cyclopentyl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[3-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-2-(4-cyclopropylphenyl)cyclopentyl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 140586244) has the molecular formula C50H64N6O8 and a molecular weight of 877.10 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[3-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-2-(4-cyclopropylphenyl)cyclopentyl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[3-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-2-(4-cyclopropylphenyl)cyclopentyl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 140586244
• Molecular Formula: C50H64N6O8
• Molecular Weight: 877.10 g/mol
• Exact Mass: 876.48
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[3-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-2-(4-cyclopropylphenyl)cyclopentyl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@@]1(C(N)=O)c1ccc(C2CCC(c3ccc([C@]4(C(N)=O)CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)C2c2ccc(C3CC3)cc2)cc1)C(C)C
• InChI: InChI=1S/C50H64N6O8/c1-29(2)41(53-47(61)63-5)43(57)55-27-7-25-49(55,45(51)59)36-19-15-33(16-20-36)38-23-24-39(40(38)35-13-11-32(12-14-35)31-9-10-31)34-17-21-37(22-18-34)50(46(52)60)26-8-28-56(50)44(58)42(30(3)4)54-48(62)64-6/h11-22,29-31,38-42H,7-10,23-28H2,1-6H3,(H2,51,59)(H2,52,60)(H,53,61)(H,54,62)/t38?,39?,40?,41-,42-,49-,50-/m0/s1
• InChIKey: DIIGIPMRKSLRJI-PTBNYFEHSA-N
• XLogP: 6.38
• TPSA: 203.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.10
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[3-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-2-(4-cyclopropylphenyl)cyclopentyl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[3-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-2-(4-cyclopropylphenyl)cyclopentyl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 140586244) is methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[3-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-2-(4-cyclopropylphenyl)cyclopentyl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[3-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-2-(4-cyclopropylphenyl)cyclopentyl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[3-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-2-(4-cyclopropylphenyl)cyclopentyl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@@]1(C(N)=O)c1ccc(C2CCC(c3ccc([C@]4(C(N)=O)CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)C2c2ccc(C3CC3)cc2)cc1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[3-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-2-(4-cyclopropylphenyl)cyclopentyl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is DIIGIPMRKSLRJI-PTBNYFEHSA-N. The full InChI is InChI=1S/C50H64N6O8/c1-29(2)41(53-47(61)63-5)43(57)55-27-7-25-49(55,45(51)59)36-19-15-33(16-20-36)38-23-24-39(40(38)35-13-11-32(12-14-35)31-9-10-31)34-17-21-37(22-18-34)50(46(52)60)26-8-28-56(50)44(58)42(30(3)4)54-48(62)64-6/h11-22,29-31,38-42H,7-10,23-28H2,1-6H3,(H2,51,59)(H2,52,60)(H,53,61)(H,54,62)/t38?,39?,40?,41-,42-,49-,50-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[3-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-2-(4-cyclopropylphenyl)cyclopentyl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[3-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-2-(4-cyclopropylphenyl)cyclopentyl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 877.10 g/mol, XLogP of 6.38, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[3-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-2-(4-cyclopropylphenyl)cyclopentyl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 140586244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).