methyl N-[(2S)-1-[(2S)-2-[5-[4-[1-(4-tert-butylphenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C56H73N9O6 — CID 59616768

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[4-[1-(4-tert-butylphenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C3CCC(c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)(C)C)[nH]5)cc4)N3c3ccc(C(C)(C)C)cc3)cc2)[nH]1)C(C)(C)C
InChIInChI=1S/C56H73N9O6/c1-54(2,3)38-24-26-39(27-25-38)65-42(36-20-16-34(17-21-36)40-32-57-48(59-40)44-14-12-30-63(44)50(66)46(55(4,5)6)61-52(68)70-10)28-29-43(65)37-22-18-35(19-23-37)41-33-58-49(60-41)45-15-13-31-64(45)51(67)47(56(7,8)9)62-53(69)71-11/h16-27,32-33,42-47H,12-15,28-31H2,1-11H3,(H,57,59)(H,58,60)(H,61,68)(H,62,69)/t42?,43?,44-,45-,46+,47+/m0/s1
InChIKeyZMLSIJALOMCGGH-YAXJONMTSA-N
MW968.26 g/mol
LogP10.72
Rot. Bonds11

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[1-(4-tert-butylphenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[4-[1-(4-tert-butylphenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 59616768) has the molecular formula C56H73N9O6 and a molecular weight of 968.26 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[1-(4-tert-butylphenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[5-[4-[1-(4-tert-butylphenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID59616768
Molecular FormulaC56H73N9O6
Molecular Weight968.26 g/mol
Exact Mass967.57
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[4-[1-(4-tert-butylphenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C3CCC(c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)(C)C)[nH]5)cc4)N3c3ccc(C(C)(C)C)cc3)cc2)[nH]1)C(C)(C)C
InChIInChI=1S/C56H73N9O6/c1-54(2,3)38-24-26-39(27-25-38)65-42(36-20-16-34(17-21-36)40-32-57-48(59-40)44-14-12-30-63(44)50(66)46(55(4,5)6)61-52(68)70-10)28-29-43(65)37-22-18-35(19-23-37)41-33-58-49(60-41)45-15-13-31-64(45)51(67)47(56(7,8)9)62-53(69)71-11/h16-27,32-33,42-47H,12-15,28-31H2,1-11H3,(H,57,59)(H,58,60)(H,61,68)(H,62,69)/t42?,43?,44-,45-,46+,47+/m0/s1
InChIKeyZMLSIJALOMCGGH-YAXJONMTSA-N
XLogP10.72
TPSA177.88 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500968.26
LogP ≤ 510.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[4-[1-(4-tert-butylphenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[1-(4-tert-butylphenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[1-(4-tert-butylphenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 59616768) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[1-(4-tert-butylphenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[4-[1-(4-tert-butylphenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[4-[1-(4-tert-butylphenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C3CCC(c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)(C)C)[nH]5)cc4)N3c3ccc(C(C)(C)C)cc3)cc2)[nH]1)C(C)(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[4-[1-(4-tert-butylphenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is ZMLSIJALOMCGGH-YAXJONMTSA-N. The full InChI is InChI=1S/C56H73N9O6/c1-54(2,3)38-24-26-39(27-25-38)65-42(36-20-16-34(17-21-36)40-32-57-48(59-40)44-14-12-30-63(44)50(66)46(55(4,5)6)61-52(68)70-10)28-29-43(65)37-22-18-35(19-23-37)41-33-58-49(60-41)45-15-13-31-64(45)51(67)47(56(7,8)9)62-53(69)71-11/h16-27,32-33,42-47H,12-15,28-31H2,1-11H3,(H,57,59)(H,58,60)(H,61,68)(H,62,69)/t42?,43?,44-,45-,46+,47+/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[4-[1-(4-tert-butylphenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[5-[4-[1-(4-tert-butylphenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 968.26 g/mol, XLogP of 10.72, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[5-[4-[1-(4-tert-butylphenyl)-5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrolidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 59616768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).