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

C50H67N7O8 — CID 134813076

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

methyl N-[(2S)-1-[(2S)-2-[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]pyrrolidin-2-yl]phenyl]-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 134813076) has the molecular formula C50H67N7O8 and a molecular weight of 894.13 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]pyrrolidin-2-yl]phenyl]-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]pyrrolidin-2-yl]phenyl]-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 134813076
• Molecular Formula: C50H67N7O8
• Molecular Weight: 894.13 g/mol
• Exact Mass: 893.51
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]pyrrolidin-2-yl]phenyl]-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@@]1(C(N)=O)c1ccc([C@@H]2CC[C@@H](c3ccc([C@]4(C(N)=O)CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)N2c2ccc(C(C)(C)C)cc2)cc1)C(C)C
• InChI: InChI=1S/C50H67N7O8/c1-30(2)40(53-46(62)64-8)42(58)55-28-10-26-49(55,44(51)60)35-16-12-32(13-17-35)38-24-25-39(57(38)37-22-20-34(21-23-37)48(5,6)7)33-14-18-36(19-15-33)50(45(52)61)27-11-29-56(50)43(59)41(31(3)4)54-47(63)65-9/h12-23,30-31,38-41H,10-11,24-29H2,1-9H3,(H2,51,60)(H2,52,61)(H,53,62)(H,54,63)/t38-,39-,40-,41-,49-,50-/m0/s1
• InChIKey: VBFBTPLDCCWPOV-USLCNXJGSA-N
• XLogP: 6.43
• TPSA: 206.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.13
LogP ≤ 5	6.43
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)-1-(4-tert-butylphenyl)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]pyrrolidin-2-yl]phenyl]-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]pyrrolidin-2-yl]phenyl]-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 134813076) is methyl N-[(2S)-1-[(2S)-2-[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]pyrrolidin-2-yl]phenyl]-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]pyrrolidin-2-yl]phenyl]-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@@]1(C(N)=O)c1ccc([C@@H]2CC[C@@H](c3ccc([C@]4(C(N)=O)CCCN4C(=O)[C@@H](NC(=O)OC)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-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]pyrrolidin-2-yl]phenyl]-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is VBFBTPLDCCWPOV-USLCNXJGSA-N. The full InChI is InChI=1S/C50H67N7O8/c1-30(2)40(53-46(62)64-8)42(58)55-28-10-26-49(55,44(51)60)35-16-12-32(13-17-35)38-24-25-39(57(38)37-22-20-34(21-23-37)48(5,6)7)33-14-18-36(19-15-33)50(45(52)61)27-11-29-56(50)43(59)41(31(3)4)54-47(63)65-9/h12-23,30-31,38-41H,10-11,24-29H2,1-9H3,(H2,51,60)(H2,52,61)(H,53,62)(H,54,63)/t38-,39-,40-,41-,49-,50-/m0/s1.

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

methyl N-[(2S)-1-[(2S)-2-[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]pyrrolidin-2-yl]phenyl]-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 894.13 g/mol, XLogP of 6.43, 13 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)-1-(4-tert-butylphenyl)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]pyrrolidin-2-yl]phenyl]-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 134813076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).