methyl N-[(1S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1R,3S)-3-(methoxycarbonylamino)cyclopentanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate

C42H50N8O6 — CID 71249783

IUPACmethyl N-[(1S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1R,3S)-3-(methoxycarbonylamino)cyclopentanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate
SMILESCOC(=O)N[C@H]1CCC(C(=O)N2CCC[C@H]2c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H]6CC[C@H](NC(=O)OC)C6)[nH]5)cc4)cc3)[nH]2)C1
InChIInChI=1S/C42H50N8O6/c1-55-41(53)45-31-17-15-29(21-31)39(51)49-19-3-5-35(49)37-43-23-33(47-37)27-11-7-25(8-12-27)26-9-13-28(14-10-26)34-24-44-38(48-34)36-6-4-20-50(36)40(52)30-16-18-32(22-30)46-42(54)56-2/h7-14,23-24,29-32,35-36H,3-6,15-22H2,1-2H3,(H,43,47)(H,44,48)(H,45,53)(H,46,54)/t29-,30?,31+,32+,35+,36+/m1/s1
InChIKeyUGTLDJFKOCMMGH-BOALEEPOSA-N
MW762.91 g/mol
LogP6.51
Rot. Bonds9

About methyl N-[(1S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1R,3S)-3-(methoxycarbonylamino)cyclopentanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate

methyl N-[(1S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1R,3S)-3-(methoxycarbonylamino)cyclopentanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate (PubChem CID 71249783) has the molecular formula C42H50N8O6 and a molecular weight of 762.91 g/mol. Its IUPAC name is methyl N-[(1S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1R,3S)-3-(methoxycarbonylamino)cyclopentanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1R,3S)-3-(methoxycarbonylamino)cyclopentanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate
PubChem CID71249783
Molecular FormulaC42H50N8O6
Molecular Weight762.91 g/mol
Exact Mass762.39
IUPAC Namemethyl N-[(1S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1R,3S)-3-(methoxycarbonylamino)cyclopentanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate
SMILESCOC(=O)N[C@H]1CCC(C(=O)N2CCC[C@H]2c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H]6CC[C@H](NC(=O)OC)C6)[nH]5)cc4)cc3)[nH]2)C1
InChIInChI=1S/C42H50N8O6/c1-55-41(53)45-31-17-15-29(21-31)39(51)49-19-3-5-35(49)37-43-23-33(47-37)27-11-7-25(8-12-27)26-9-13-28(14-10-26)34-24-44-38(48-34)36-6-4-20-50(36)40(52)30-16-18-32(22-30)46-42(54)56-2/h7-14,23-24,29-32,35-36H,3-6,15-22H2,1-2H3,(H,43,47)(H,44,48)(H,45,53)(H,46,54)/t29-,30?,31+,32+,35+,36+/m1/s1
InChIKeyUGTLDJFKOCMMGH-BOALEEPOSA-N
XLogP6.51
TPSA174.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.91
LogP ≤ 56.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl N-[(1S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1R,3S)-3-(methoxycarbonylamino)cyclopentanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate with MolForge

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Related Compounds

methyl N-[4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[4-[[hydroxy(methoxy)methyl]amino]cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclohexyl]carbamate
CID 163763362
methyl N-[(1R,3S)-3-[(2S)-2-[5-[4-[4-[2-[1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate
CID 122650772
methyl N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1R,3S)-3-(methoxycarbonylamino)cyclopentanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 118928254
methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1R,3S)-3-(methoxycarbonylamino)cyclopentanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 59668783
[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1R,3S)-3-(methoxycarbonylamino)cyclopentanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] N-methylcarbamate
CID 123502798
cyclopropyl-[2-[5-(4-methylphenyl)-1H-imidazol-2-yl]piperidin-1-yl]methanone
CID 163365317
methyl (3S,4R)-4-methoxy-3-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(1S,3R)-3-(methoxycarbonylamino)cyclopentanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate
CID 58490446
methyl N-[1-[2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130370614
methyl N-[(2S)-1-[(2R)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59669121
methyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;dihydrochloride
CID 73265470
[1-[(2S)-2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)-2-methylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid
CID 68605156
[(1R,3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamic acid
CID 68605372

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1R,3S)-3-(methoxycarbonylamino)cyclopentanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate?
The IUPAC name of methyl N-[(1S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1R,3S)-3-(methoxycarbonylamino)cyclopentanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate (CID 71249783) is methyl N-[(1S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1R,3S)-3-(methoxycarbonylamino)cyclopentanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate.
What is the SMILES notation for methyl N-[(1S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1R,3S)-3-(methoxycarbonylamino)cyclopentanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate?
The canonical SMILES for methyl N-[(1S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1R,3S)-3-(methoxycarbonylamino)cyclopentanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate is COC(=O)N[C@H]1CCC(C(=O)N2CCC[C@H]2c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H]6CC[C@H](NC(=O)OC)C6)[nH]5)cc4)cc3)[nH]2)C1.
What is the InChIKey of methyl N-[(1S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1R,3S)-3-(methoxycarbonylamino)cyclopentanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate?
The InChIKey is UGTLDJFKOCMMGH-BOALEEPOSA-N. The full InChI is InChI=1S/C42H50N8O6/c1-55-41(53)45-31-17-15-29(21-31)39(51)49-19-3-5-35(49)37-43-23-33(47-37)27-11-7-25(8-12-27)26-9-13-28(14-10-26)34-24-44-38(48-34)36-6-4-20-50(36)40(52)30-16-18-32(22-30)46-42(54)56-2/h7-14,23-24,29-32,35-36H,3-6,15-22H2,1-2H3,(H,43,47)(H,44,48)(H,45,53)(H,46,54)/t29-,30?,31+,32+,35+,36+/m1/s1.
What are the key properties of methyl N-[(1S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1R,3S)-3-(methoxycarbonylamino)cyclopentanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate?
methyl N-[(1S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1R,3S)-3-(methoxycarbonylamino)cyclopentanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate has a molecular weight of 762.91 g/mol, XLogP of 6.51, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1R,3S)-3-(methoxycarbonylamino)cyclopentanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate is sourced from PubChem (CID 71249783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).