[(2S)-1-[(2S)-2-[5-[4-[(2R,3S,4S)-1-(4-tert-butylphenyl)-3,4-dimethoxy-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

C55H71N9O8 — CID 89497170

About [(2S)-1-[(2S)-2-[5-[4-[(2R,3S,4S)-1-(4-tert-butylphenyl)-3,4-dimethoxy-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[(2S)-2-[5-[4-[(2R,3S,4S)-1-(4-tert-butylphenyl)-3,4-dimethoxy-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 89497170) has the molecular formula C55H71N9O8 and a molecular weight of 986.23 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[5-[4-[(2R,3S,4S)-1-(4-tert-butylphenyl)-3,4-dimethoxy-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[(2S)-2-[5-[4-[(2R,3S,4S)-1-(4-tert-butylphenyl)-3,4-dimethoxy-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 89497170
• Molecular Formula: C55H71N9O8
• Molecular Weight: 986.23 g/mol
• Exact Mass: 985.54
• IUPAC Name: [(2S)-1-[(2S)-2-[5-[4-[(2R,3S,4S)-1-(4-tert-butylphenyl)-3,4-dimethoxy-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C3[C@H](OC)[C@@H](OC)[C@@H](c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)O)C(C)C)[nH]5)cc4)N3c3ccc(C(C)(C)C)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C55H71N9O8/c1-31(2)43(60-53(67)68)51(65)62-27-11-13-41(62)49-56-29-39(58-49)33-15-19-35(20-16-33)45-47(70-8)48(71-9)46(64(45)38-25-23-37(24-26-38)55(5,6)7)36-21-17-34(18-22-36)40-30-57-50(59-40)42-14-12-28-63(42)52(66)44(32(3)4)61-54(69)72-10/h15-26,29-32,41-48,60H,11-14,27-28H2,1-10H3,(H,56,58)(H,57,59)(H,61,69)(H,67,68)/t41-,42-,43-,44-,45+,46?,47-,48-/m0/s1
• InChIKey: TUBRUGYCJXLFLV-YRTZYKCZSA-N
• XLogP: 9.10
• TPSA: 207.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	986.23
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-[5-[4-[(2R,3S,4S)-1-(4-tert-butylphenyl)-3,4-dimethoxy-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-[(2S)-2-[5-[4-[(2R,3S,4S)-1-(4-tert-butylphenyl)-3,4-dimethoxy-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 89497170) is [(2S)-1-[(2S)-2-[5-[4-[(2R,3S,4S)-1-(4-tert-butylphenyl)-3,4-dimethoxy-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-1-[(2S)-2-[5-[4-[(2R,3S,4S)-1-(4-tert-butylphenyl)-3,4-dimethoxy-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-1-[(2S)-2-[5-[4-[(2R,3S,4S)-1-(4-tert-butylphenyl)-3,4-dimethoxy-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C3[C@H](OC)[C@@H](OC)[C@@H](c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)O)C(C)C)[nH]5)cc4)N3c3ccc(C(C)(C)C)cc3)cc2)[nH]1)C(C)C.

What is the InChIKey of [(2S)-1-[(2S)-2-[5-[4-[(2R,3S,4S)-1-(4-tert-butylphenyl)-3,4-dimethoxy-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The InChIKey is TUBRUGYCJXLFLV-YRTZYKCZSA-N. The full InChI is InChI=1S/C55H71N9O8/c1-31(2)43(60-53(67)68)51(65)62-27-11-13-41(62)49-56-29-39(58-49)33-15-19-35(20-16-33)45-47(70-8)48(71-9)46(64(45)38-25-23-37(24-26-38)55(5,6)7)36-21-17-34(18-22-36)40-30-57-50(59-40)42-14-12-28-63(42)52(66)44(32(3)4)61-54(69)72-10/h15-26,29-32,41-48,60H,11-14,27-28H2,1-10H3,(H,56,58)(H,57,59)(H,61,69)(H,67,68)/t41-,42-,43-,44-,45+,46?,47-,48-/m0/s1.

What are the key properties of [(2S)-1-[(2S)-2-[5-[4-[(2R,3S,4S)-1-(4-tert-butylphenyl)-3,4-dimethoxy-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

[(2S)-1-[(2S)-2-[5-[4-[(2R,3S,4S)-1-(4-tert-butylphenyl)-3,4-dimethoxy-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 986.23 g/mol, XLogP of 9.10, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S)-2-[5-[4-[(2R,3S,4S)-1-(4-tert-butylphenyl)-3,4-dimethoxy-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 89497170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).