[(2S)-1-[(2S)-2-[3-[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[5-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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]-methylcarbamic acid

C52H67N11O6 — CID 87380129

About [(2S)-1-[(2S)-2-[3-[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[5-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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]-methylcarbamic acid

[(2S)-1-[(2S)-2-[3-[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[5-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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]-methylcarbamic acid (PubChem CID 87380129) has the molecular formula C52H67N11O6 and a molecular weight of 942.18 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[3-[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[5-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[(2S)-2-[3-[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[5-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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]-methylcarbamic acid
• PubChem CID: 87380129
• Molecular Formula: C52H67N11O6
• Molecular Weight: 942.18 g/mol
• Exact Mass: 941.53
• IUPAC Name: [(2S)-1-[(2S)-2-[3-[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[5-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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]-methylcarbamic acid
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc([C@@H]3CC[C@@H](c4ccc(-c5n[nH]c([C@@H]6CCCN6C(=O)[C@H](C(C)C)N(C)C(=O)O)n5)cc4)N3c3ccc(C(C)(C)C)cc3)cc2)n[nH]1)C(C)C
• InChI: InChI=1S/C52H67N11O6/c1-30(2)42(53-50(66)69-9)48(64)61-28-10-12-40(61)46-54-44(56-58-46)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)45-55-47(59-57-45)41-13-11-29-62(41)49(65)43(31(3)4)60(8)51(67)68/h14-25,30-31,38-43H,10-13,26-29H2,1-9H3,(H,53,66)(H,67,68)(H,54,56,58)(H,55,57,59)/t38-,39-,40-,41-,42-,43-/m0/s1
• InChIKey: GKEHWPTUZDMVKI-KHVQSSSXSA-N
• XLogP: 8.98
• TPSA: 205.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	942.18
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-[3-[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[5-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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]-methylcarbamic acid?

The IUPAC name of [(2S)-1-[(2S)-2-[3-[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[5-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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]-methylcarbamic acid (CID 87380129) is [(2S)-1-[(2S)-2-[3-[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[5-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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]-methylcarbamic acid.

What is the SMILES notation for [(2S)-1-[(2S)-2-[3-[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[5-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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]-methylcarbamic acid?

The canonical SMILES for [(2S)-1-[(2S)-2-[3-[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[5-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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]-methylcarbamic acid is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc([C@@H]3CC[C@@H](c4ccc(-c5n[nH]c([C@@H]6CCCN6C(=O)[C@H](C(C)C)N(C)C(=O)O)n5)cc4)N3c3ccc(C(C)(C)C)cc3)cc2)n[nH]1)C(C)C.

What is the InChIKey of [(2S)-1-[(2S)-2-[3-[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[5-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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]-methylcarbamic acid?

The InChIKey is GKEHWPTUZDMVKI-KHVQSSSXSA-N. The full InChI is InChI=1S/C52H67N11O6/c1-30(2)42(53-50(66)69-9)48(64)61-28-10-12-40(61)46-54-44(56-58-46)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)45-55-47(59-57-45)41-13-11-29-62(41)49(65)43(31(3)4)60(8)51(67)68/h14-25,30-31,38-43H,10-13,26-29H2,1-9H3,(H,53,66)(H,67,68)(H,54,56,58)(H,55,57,59)/t38-,39-,40-,41-,42-,43-/m0/s1.

What are the key properties of [(2S)-1-[(2S)-2-[3-[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[5-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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]-methylcarbamic acid?

[(2S)-1-[(2S)-2-[3-[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[5-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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]-methylcarbamic acid has a molecular weight of 942.18 g/mol, XLogP of 8.98, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S)-2-[3-[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[5-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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]-methylcarbamic acid is sourced from PubChem (CID 87380129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).