methyl N-[(2S)-1-[(2S)-2-[5-[4-[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]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C56H69N9O8 — CID 59616610

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[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]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[4-[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]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 59616610) has the molecular formula C56H69N9O8 and a molecular weight of 996.22 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[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]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[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]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 59616610
• Molecular Formula: C56H69N9O8
• Molecular Weight: 996.22 g/mol
• Exact Mass: 995.53
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[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]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3c(OC)c(OC)c(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)n3-c3ccc(C(C)(C)C)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C56H69N9O8/c1-32(2)44(61-54(68)72-10)52(66)63-28-12-14-42(63)50-57-30-40(59-50)34-16-20-36(21-17-34)46-48(70-8)49(71-9)47(65(46)39-26-24-38(25-27-39)56(5,6)7)37-22-18-35(19-23-37)41-31-58-51(60-41)43-15-13-29-64(43)53(67)45(33(3)4)62-55(69)73-11/h16-27,30-33,42-45H,12-15,28-29H2,1-11H3,(H,57,59)(H,58,60)(H,61,68)(H,62,69)/t42-,43-,44-,45-/m0/s1
• InChIKey: XOESEYHHLLZZBH-HRBFTXTFSA-N
• XLogP: 9.99
• TPSA: 198.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	996.22
LogP ≤ 5	9.99
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-[5-[4-[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]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[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]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 59616610) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[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]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[4-[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]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[4-[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]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3c(OC)c(OC)c(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)n3-c3ccc(C(C)(C)C)cc3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[4-[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]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is XOESEYHHLLZZBH-HRBFTXTFSA-N. The full InChI is InChI=1S/C56H69N9O8/c1-32(2)44(61-54(68)72-10)52(66)63-28-12-14-42(63)50-57-30-40(59-50)34-16-20-36(21-17-34)46-48(70-8)49(71-9)47(65(46)39-26-24-38(25-27-39)56(5,6)7)37-22-18-35(19-23-37)41-31-58-51(60-41)43-15-13-29-64(43)53(67)45(33(3)4)62-55(69)73-11/h16-27,30-33,42-45H,12-15,28-29H2,1-11H3,(H,57,59)(H,58,60)(H,61,68)(H,62,69)/t42-,43-,44-,45-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[4-[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]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[4-[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]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 996.22 g/mol, XLogP of 9.99, 15 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-[5-[4-[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]pyrrol-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 59616610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).