[(2S)-1-[(2S)-2-[5-[4-[4-(4-cyclohexylphenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,2,4-triazol-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-ethylcarbamic acid

C55H67N11O6 — CID 87378791

About [(2S)-1-[(2S)-2-[5-[4-[4-(4-cyclohexylphenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,2,4-triazol-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-ethylcarbamic acid

[(2S)-1-[(2S)-2-[5-[4-[4-(4-cyclohexylphenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,2,4-triazol-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-ethylcarbamic acid (PubChem CID 87378791) has the molecular formula C55H67N11O6 and a molecular weight of 978.21 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[5-[4-[4-(4-cyclohexylphenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,2,4-triazol-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-ethylcarbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[(2S)-2-[5-[4-[4-(4-cyclohexylphenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,2,4-triazol-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-ethylcarbamic acid
• PubChem CID: 87378791
• Molecular Formula: C55H67N11O6
• Molecular Weight: 978.21 g/mol
• Exact Mass: 977.53
• IUPAC Name: [(2S)-1-[(2S)-2-[5-[4-[4-(4-cyclohexylphenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,2,4-triazol-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-ethylcarbamic acid
• SMILES: CCN(C(=O)O)[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3nnc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)n3-c3ccc(C4CCCCC4)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C55H67N11O6/c1-7-63(55(70)71)47(34(4)5)53(68)65-30-12-16-45(65)49-57-32-43(59-49)38-19-23-40(24-20-38)51-62-61-50(66(51)41-27-25-36(26-28-41)35-13-9-8-10-14-35)39-21-17-37(18-22-39)42-31-56-48(58-42)44-15-11-29-64(44)52(67)46(33(2)3)60-54(69)72-6/h17-28,31-35,44-47H,7-16,29-30H2,1-6H3,(H,56,58)(H,57,59)(H,60,69)(H,70,71)/t44-,45-,46-,47-/m0/s1
• InChIKey: CPMZWLAVYVJFBY-GBGBWPTHSA-N
• XLogP: 10.16
• TPSA: 207.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	978.21
LogP ≤ 5	10.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-[5-[4-[4-(4-cyclohexylphenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,2,4-triazol-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-ethylcarbamic acid?

The IUPAC name of [(2S)-1-[(2S)-2-[5-[4-[4-(4-cyclohexylphenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,2,4-triazol-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-ethylcarbamic acid (CID 87378791) is [(2S)-1-[(2S)-2-[5-[4-[4-(4-cyclohexylphenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,2,4-triazol-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-ethylcarbamic acid.

What is the SMILES notation for [(2S)-1-[(2S)-2-[5-[4-[4-(4-cyclohexylphenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,2,4-triazol-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-ethylcarbamic acid?

The canonical SMILES for [(2S)-1-[(2S)-2-[5-[4-[4-(4-cyclohexylphenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,2,4-triazol-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-ethylcarbamic acid is CCN(C(=O)O)[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3nnc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)n3-c3ccc(C4CCCCC4)cc3)cc2)[nH]1)C(C)C.

What is the InChIKey of [(2S)-1-[(2S)-2-[5-[4-[4-(4-cyclohexylphenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,2,4-triazol-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-ethylcarbamic acid?

The InChIKey is CPMZWLAVYVJFBY-GBGBWPTHSA-N. The full InChI is InChI=1S/C55H67N11O6/c1-7-63(55(70)71)47(34(4)5)53(68)65-30-12-16-45(65)49-57-32-43(59-49)38-19-23-40(24-20-38)51-62-61-50(66(51)41-27-25-36(26-28-41)35-13-9-8-10-14-35)39-21-17-37(18-22-39)42-31-56-48(58-42)44-15-11-29-64(44)52(67)46(33(2)3)60-54(69)72-6/h17-28,31-35,44-47H,7-16,29-30H2,1-6H3,(H,56,58)(H,57,59)(H,60,69)(H,70,71)/t44-,45-,46-,47-/m0/s1.

What are the key properties of [(2S)-1-[(2S)-2-[5-[4-[4-(4-cyclohexylphenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,2,4-triazol-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-ethylcarbamic acid?

[(2S)-1-[(2S)-2-[5-[4-[4-(4-cyclohexylphenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,2,4-triazol-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-ethylcarbamic acid has a molecular weight of 978.21 g/mol, XLogP of 10.16, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S)-2-[5-[4-[4-(4-cyclohexylphenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1,2,4-triazol-3-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-ethylcarbamic acid is sourced from PubChem (CID 87378791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).