methyl N-[(2S)-1-[(2S)-2-[3-[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[5-[(2S)-1-[(2S)-3-methyl-2-(methylcarbamoyloxy)butanoyl]pyrrolidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C52H67N11O6 — CID 87319912

About methyl N-[(2S)-1-[(2S)-2-[3-[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[5-[(2S)-1-[(2S)-3-methyl-2-(methylcarbamoyloxy)butanoyl]pyrrolidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[3-[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[5-[(2S)-1-[(2S)-3-methyl-2-(methylcarbamoyloxy)butanoyl]pyrrolidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 87319912) has the molecular formula C52H67N11O6 and a molecular weight of 942.18 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[3-[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[5-[(2S)-1-[(2S)-3-methyl-2-(methylcarbamoyloxy)butanoyl]pyrrolidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[3-[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[5-[(2S)-1-[(2S)-3-methyl-2-(methylcarbamoyloxy)butanoyl]pyrrolidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 87319912
• Molecular Formula: C52H67N11O6
• Molecular Weight: 942.18 g/mol
• Exact Mass: 941.53
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[3-[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[5-[(2S)-1-[(2S)-3-methyl-2-(methylcarbamoyloxy)butanoyl]pyrrolidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CNC(=O)O[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc([C@@H]3CC[C@@H](c4ccc(-c5n[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)n5)cc4)N3c3ccc(C(C)(C)C)cc3)cc2)n[nH]1)C(C)C
• InChI: InChI=1S/C52H67N11O6/c1-30(2)42(54-51(67)68-9)48(64)61-28-10-12-40(61)46-55-44(57-59-46)34-18-14-32(15-19-34)38-26-27-39(63(38)37-24-22-36(23-25-37)52(5,6)7)33-16-20-35(21-17-33)45-56-47(60-58-45)41-13-11-29-62(41)49(65)43(31(3)4)69-50(66)53-8/h14-25,30-31,38-43H,10-13,26-29H2,1-9H3,(H,53,66)(H,54,67)(H,55,57,59)(H,56,58,60)/t38-,39-,40-,41-,42-,43-/m0/s1
• InChIKey: WBBYVLKRXTVGKH-KHVQSSSXSA-N
• XLogP: 8.73
• TPSA: 203.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	942.18
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[3-[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[5-[(2S)-1-[(2S)-3-methyl-2-(methylcarbamoyloxy)butanoyl]pyrrolidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[3-[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[5-[(2S)-1-[(2S)-3-methyl-2-(methylcarbamoyloxy)butanoyl]pyrrolidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 87319912) is methyl N-[(2S)-1-[(2S)-2-[3-[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[5-[(2S)-1-[(2S)-3-methyl-2-(methylcarbamoyloxy)butanoyl]pyrrolidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[3-[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[5-[(2S)-1-[(2S)-3-methyl-2-(methylcarbamoyloxy)butanoyl]pyrrolidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[3-[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[5-[(2S)-1-[(2S)-3-methyl-2-(methylcarbamoyloxy)butanoyl]pyrrolidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CNC(=O)O[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc([C@@H]3CC[C@@H](c4ccc(-c5n[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)n5)cc4)N3c3ccc(C(C)(C)C)cc3)cc2)n[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[3-[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[5-[(2S)-1-[(2S)-3-methyl-2-(methylcarbamoyloxy)butanoyl]pyrrolidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is WBBYVLKRXTVGKH-KHVQSSSXSA-N. The full InChI is InChI=1S/C52H67N11O6/c1-30(2)42(54-51(67)68-9)48(64)61-28-10-12-40(61)46-55-44(57-59-46)34-18-14-32(15-19-34)38-26-27-39(63(38)37-24-22-36(23-25-37)52(5,6)7)33-16-20-35(21-17-33)45-56-47(60-58-45)41-13-11-29-62(41)49(65)43(31(3)4)69-50(66)53-8/h14-25,30-31,38-43H,10-13,26-29H2,1-9H3,(H,53,66)(H,54,67)(H,55,57,59)(H,56,58,60)/t38-,39-,40-,41-,42-,43-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[3-[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[5-[(2S)-1-[(2S)-3-methyl-2-(methylcarbamoyloxy)butanoyl]pyrrolidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[3-[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[5-[(2S)-1-[(2S)-3-methyl-2-(methylcarbamoyloxy)butanoyl]pyrrolidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 942.18 g/mol, XLogP of 8.73, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[3-[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[5-[(2S)-1-[(2S)-3-methyl-2-(methylcarbamoyloxy)butanoyl]pyrrolidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 87319912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).