methyl N-[(3R)-1-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]-2-oxopiperidin-3-yl]carbamate

C39H50N8O6 — CID 134422364

IUPACmethyl N-[(3R)-1-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]-2-oxopiperidin-3-yl]carbamate
SMILESCCCN(C(=O)[C@@H](NC(=O)OC)C(C)C)[C@@H](C)c1ncc(-c2ccc(-c3ccc(-c4cnc([C@H](C)N5CCC[C@@H](NC(=O)OC)C5=O)[nH]4)cc3)cc2)[nH]1
InChIInChI=1S/C39H50N8O6/c1-8-19-46(37(49)33(23(2)3)45-39(51)53-7)24(4)34-40-21-31(42-34)28-15-11-26(12-16-28)27-13-17-29(18-14-27)32-22-41-35(43-32)25(5)47-20-9-10-30(36(47)48)44-38(50)52-6/h11-18,21-25,30,33H,8-10,19-20H2,1-7H3,(H,40,42)(H,41,43)(H,44,50)(H,45,51)/t24-,25-,30+,33-/m0/s1
InChIKeyOOWABSLRXDPACO-FJDOSWEMSA-N
MW726.88 g/mol
LogP6.22
Rot. Bonds13

About methyl N-[(3R)-1-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]-2-oxopiperidin-3-yl]carbamate

methyl N-[(3R)-1-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]-2-oxopiperidin-3-yl]carbamate (PubChem CID 134422364) has the molecular formula C39H50N8O6 and a molecular weight of 726.88 g/mol. Its IUPAC name is methyl N-[(3R)-1-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]-2-oxopiperidin-3-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(3R)-1-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]-2-oxopiperidin-3-yl]carbamate
PubChem CID134422364
Molecular FormulaC39H50N8O6
Molecular Weight726.88 g/mol
Exact Mass726.39
IUPAC Namemethyl N-[(3R)-1-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]-2-oxopiperidin-3-yl]carbamate
SMILESCCCN(C(=O)[C@@H](NC(=O)OC)C(C)C)[C@@H](C)c1ncc(-c2ccc(-c3ccc(-c4cnc([C@H](C)N5CCC[C@@H](NC(=O)OC)C5=O)[nH]4)cc3)cc2)[nH]1
InChIInChI=1S/C39H50N8O6/c1-8-19-46(37(49)33(23(2)3)45-39(51)53-7)24(4)34-40-21-31(42-34)28-15-11-26(12-16-28)27-13-17-29(18-14-27)32-22-41-35(43-32)25(5)47-20-9-10-30(36(47)48)44-38(50)52-6/h11-18,21-25,30,33H,8-10,19-20H2,1-7H3,(H,40,42)(H,41,43)(H,44,50)(H,45,51)/t24-,25-,30+,33-/m0/s1
InChIKeyOOWABSLRXDPACO-FJDOSWEMSA-N
XLogP6.22
TPSA174.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.88
LogP ≤ 56.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl N-[(3R)-1-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]-2-oxopiperidin-3-yl]carbamate with MolForge

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Related Compounds

methyl N-[(2S)-1-[(2S)-2-[6-[4-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 134571093
methyl N-[1-[2-[5-[4-[4-[2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-1H-imidazol-5-yl]phenyl]-1-methylindol-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 123427414
methyl N-[1-[1-[5-[4-[4-[2-(cyclohexanecarbonylamino)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 77398355
methyl N-[(2S,11S)-2-[5-[4-[4-[2-[(1S)-1-[[(2S)-2-hydroxypropyl]-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate
CID 66556350
methyl N-[1-[1-[5-[4-[4-(2-acetamido-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]ethyl-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 77398366
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-[ethyl-[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]propyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 71231388
methyl N-[1-[[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]-2-oxopiperidin-3-yl]carbamate
CID 66621082
methyl N-[1-[1-[5-[1-fluoro-8-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-benzo[c]chromen-3-yl]-1H-imidazol-2-yl]ethyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 123420223
methyl N-[1-[[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]-[(2S)-2-cyanopropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130415079
methyl N-[3-ethyl-1-[2-[5-[10-[2-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate
CID 123598218
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dipropylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 90711531
methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[2-[1-[[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 155068729

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3R)-1-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]-2-oxopiperidin-3-yl]carbamate?
The IUPAC name of methyl N-[(3R)-1-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]-2-oxopiperidin-3-yl]carbamate (CID 134422364) is methyl N-[(3R)-1-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]-2-oxopiperidin-3-yl]carbamate.
What is the SMILES notation for methyl N-[(3R)-1-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]-2-oxopiperidin-3-yl]carbamate?
The canonical SMILES for methyl N-[(3R)-1-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]-2-oxopiperidin-3-yl]carbamate is CCCN(C(=O)[C@@H](NC(=O)OC)C(C)C)[C@@H](C)c1ncc(-c2ccc(-c3ccc(-c4cnc([C@H](C)N5CCC[C@@H](NC(=O)OC)C5=O)[nH]4)cc3)cc2)[nH]1.
What is the InChIKey of methyl N-[(3R)-1-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]-2-oxopiperidin-3-yl]carbamate?
The InChIKey is OOWABSLRXDPACO-FJDOSWEMSA-N. The full InChI is InChI=1S/C39H50N8O6/c1-8-19-46(37(49)33(23(2)3)45-39(51)53-7)24(4)34-40-21-31(42-34)28-15-11-26(12-16-28)27-13-17-29(18-14-27)32-22-41-35(43-32)25(5)47-20-9-10-30(36(47)48)44-38(50)52-6/h11-18,21-25,30,33H,8-10,19-20H2,1-7H3,(H,40,42)(H,41,43)(H,44,50)(H,45,51)/t24-,25-,30+,33-/m0/s1.
What are the key properties of methyl N-[(3R)-1-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]-2-oxopiperidin-3-yl]carbamate?
methyl N-[(3R)-1-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]-2-oxopiperidin-3-yl]carbamate has a molecular weight of 726.88 g/mol, XLogP of 6.22, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3R)-1-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]-2-oxopiperidin-3-yl]carbamate is sourced from PubChem (CID 134422364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).