methyl N-[(3S)-1-[but-3-enyl-[[5-[4-[4-[2-[(3S,6S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-3-(methoxymethyl)-4,5-didehydro-3,6-dihydro-2H-pyridin-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

C50H56N8O6 — CID 134270735

IUPACmethyl N-[(3S)-1-[but-3-enyl-[[5-[4-[4-[2-[(3S,6S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-3-(methoxymethyl)-4,5-didehydro-3,6-dihydro-2H-pyridin-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESC=CCCN(Cc1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C#C[C@H](COC)CN5C(=O)[C@H](NC(=O)C5CC5)c5ccccc5)[nH]4)cc3)cc2)[nH]1)C(=O)C(NC(=O)OC)[C@@H](C)CC
InChIInChI=1S/C50H56N8O6/c1-6-8-26-57(48(60)44(32(3)7-2)56-50(62)64-5)30-43-51-27-40(53-43)36-19-15-34(16-20-36)35-17-21-37(22-18-35)41-28-52-46(54-41)42-25-14-33(31-63-4)29-58(42)49(61)45(38-12-10-9-11-13-38)55-47(59)39-23-24-39/h6,9-13,15-22,27-28,32-33,39,42,44-45H,1,7-8,23-24,26,29-31H2,2-5H3,(H,51,53)(H,52,54)(H,55,59)(H,56,62)/t32-,33-,42-,44?,45+/m0/s1
InChIKeyVCAOAMDPDMGEAD-LQSFGUESSA-N
MW865.05 g/mol
LogP7.23
Rot. Bonds19

About methyl N-[(3S)-1-[but-3-enyl-[[5-[4-[4-[2-[(3S,6S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-3-(methoxymethyl)-4,5-didehydro-3,6-dihydro-2H-pyridin-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

methyl N-[(3S)-1-[but-3-enyl-[[5-[4-[4-[2-[(3S,6S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-3-(methoxymethyl)-4,5-didehydro-3,6-dihydro-2H-pyridin-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 134270735) has the molecular formula C50H56N8O6 and a molecular weight of 865.05 g/mol. Its IUPAC name is methyl N-[(3S)-1-[but-3-enyl-[[5-[4-[4-[2-[(3S,6S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-3-(methoxymethyl)-4,5-didehydro-3,6-dihydro-2H-pyridin-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(3S)-1-[but-3-enyl-[[5-[4-[4-[2-[(3S,6S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-3-(methoxymethyl)-4,5-didehydro-3,6-dihydro-2H-pyridin-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
PubChem CID134270735
Molecular FormulaC50H56N8O6
Molecular Weight865.05 g/mol
Exact Mass864.43
IUPAC Namemethyl N-[(3S)-1-[but-3-enyl-[[5-[4-[4-[2-[(3S,6S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-3-(methoxymethyl)-4,5-didehydro-3,6-dihydro-2H-pyridin-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESC=CCCN(Cc1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C#C[C@H](COC)CN5C(=O)[C@H](NC(=O)C5CC5)c5ccccc5)[nH]4)cc3)cc2)[nH]1)C(=O)C(NC(=O)OC)[C@@H](C)CC
InChIInChI=1S/C50H56N8O6/c1-6-8-26-57(48(60)44(32(3)7-2)56-50(62)64-5)30-43-51-27-40(53-43)36-19-15-34(16-20-36)35-17-21-37(22-18-35)41-28-52-46(54-41)42-25-14-33(31-63-4)29-58(42)49(61)45(38-12-10-9-11-13-38)55-47(59)39-23-24-39/h6,9-13,15-22,27-28,32-33,39,42,44-45H,1,7-8,23-24,26,29-31H2,2-5H3,(H,51,53)(H,52,54)(H,55,59)(H,56,62)/t32-,33-,42-,44?,45+/m0/s1
InChIKeyVCAOAMDPDMGEAD-LQSFGUESSA-N
XLogP7.23
TPSA174.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.05
LogP ≤ 57.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl N-[(3S)-1-[but-3-enyl-[[5-[4-[4-[2-[(3S,6S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-3-(methoxymethyl)-4,5-didehydro-3,6-dihydro-2H-pyridin-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate with MolForge

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Related Compounds

methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-4-methylpyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 158439713
methyl N-[(2S)-1-[(2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-methylsulfanylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 159301380
methyl N-[2-[2-[5-[6-[4-[2-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 123629843
methyl N-[(2S)-1-[[5-[4-[4-[2-[[[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-[(2S,3R)-2,3-dimethylcyclopropyl]amino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-[(2S)-3-methoxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 134270731
tert-butyl N-[(1R)-2-[(2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;cyclopropanecarboxylic acid;methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-4-methylpyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 158439712
methyl N-[(1R)-2-[(2S,4S)-2-[5-[4-[4-[2-[(2S,5S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 72699618
methyl N-[(2S)-1-[(4S)-2-[7-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 118566042
methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 118569549
methyl N-[2-[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]-2-oxo-1-phenylethyl]carbamate
CID 126647097
methyl N-[1-[2-[5-[4-[4-[2-[1-[2-(cyclopropyloxycarbonylamino)-2-phenylacetyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 123808087
methyl N-[2-[2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 74409532
methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(dimethylcarbamoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 90896764

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3S)-1-[but-3-enyl-[[5-[4-[4-[2-[(3S,6S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-3-(methoxymethyl)-4,5-didehydro-3,6-dihydro-2H-pyridin-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of methyl N-[(3S)-1-[but-3-enyl-[[5-[4-[4-[2-[(3S,6S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-3-(methoxymethyl)-4,5-didehydro-3,6-dihydro-2H-pyridin-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 134270735) is methyl N-[(3S)-1-[but-3-enyl-[[5-[4-[4-[2-[(3S,6S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-3-(methoxymethyl)-4,5-didehydro-3,6-dihydro-2H-pyridin-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(3S)-1-[but-3-enyl-[[5-[4-[4-[2-[(3S,6S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-3-(methoxymethyl)-4,5-didehydro-3,6-dihydro-2H-pyridin-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for methyl N-[(3S)-1-[but-3-enyl-[[5-[4-[4-[2-[(3S,6S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-3-(methoxymethyl)-4,5-didehydro-3,6-dihydro-2H-pyridin-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is C=CCCN(Cc1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C#C[C@H](COC)CN5C(=O)[C@H](NC(=O)C5CC5)c5ccccc5)[nH]4)cc3)cc2)[nH]1)C(=O)C(NC(=O)OC)[C@@H](C)CC.
What is the InChIKey of methyl N-[(3S)-1-[but-3-enyl-[[5-[4-[4-[2-[(3S,6S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-3-(methoxymethyl)-4,5-didehydro-3,6-dihydro-2H-pyridin-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is VCAOAMDPDMGEAD-LQSFGUESSA-N. The full InChI is InChI=1S/C50H56N8O6/c1-6-8-26-57(48(60)44(32(3)7-2)56-50(62)64-5)30-43-51-27-40(53-43)36-19-15-34(16-20-36)35-17-21-37(22-18-35)41-28-52-46(54-41)42-25-14-33(31-63-4)29-58(42)49(61)45(38-12-10-9-11-13-38)55-47(59)39-23-24-39/h6,9-13,15-22,27-28,32-33,39,42,44-45H,1,7-8,23-24,26,29-31H2,2-5H3,(H,51,53)(H,52,54)(H,55,59)(H,56,62)/t32-,33-,42-,44?,45+/m0/s1.
What are the key properties of methyl N-[(3S)-1-[but-3-enyl-[[5-[4-[4-[2-[(3S,6S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-3-(methoxymethyl)-4,5-didehydro-3,6-dihydro-2H-pyridin-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
methyl N-[(3S)-1-[but-3-enyl-[[5-[4-[4-[2-[(3S,6S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-3-(methoxymethyl)-4,5-didehydro-3,6-dihydro-2H-pyridin-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 865.05 g/mol, XLogP of 7.23, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3S)-1-[but-3-enyl-[[5-[4-[4-[2-[(3S,6S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-3-(methoxymethyl)-4,5-didehydro-3,6-dihydro-2H-pyridin-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 134270735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).