methyl N-[(2S)-4-methyl-1-[[5-[4-[5-[2-[(2S)-1-(4-methylpentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-1-oxopentan-2-yl]carbamate

C42H53N7O5 — CID 138604795

IUPACmethyl N-[(2S)-4-methyl-1-[[5-[4-[5-[2-[(2S)-1-(4-methylpentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-1-oxopentan-2-yl]carbamate
SMILESCCCN(Cc1ncc(-c2ccc(-c3cc4cc(-c5cnc([C@@H]6CCCN6C(=O)CCC(C)C)[nH]5)ccc4o3)cc2)[nH]1)C(=O)[C@H](CC(C)C)NC(=O)OC
InChIInChI=1S/C42H53N7O5/c1-7-18-48(41(51)32(20-27(4)5)47-42(52)53-6)25-38-43-23-33(45-38)28-11-13-29(14-12-28)37-22-31-21-30(15-16-36(31)54-37)34-24-44-40(46-34)35-9-8-19-49(35)39(50)17-10-26(2)3/h11-16,21-24,26-27,32,35H,7-10,17-20,25H2,1-6H3,(H,43,45)(H,44,46)(H,47,52)/t32-,35-/m0/s1
InChIKeySZPBWBVNXUXQCP-SHUZPENHSA-N
MW735.93 g/mol
LogP8.49
Rot. Bonds15

About methyl N-[(2S)-4-methyl-1-[[5-[4-[5-[2-[(2S)-1-(4-methylpentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-1-oxopentan-2-yl]carbamate

methyl N-[(2S)-4-methyl-1-[[5-[4-[5-[2-[(2S)-1-(4-methylpentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-1-oxopentan-2-yl]carbamate (PubChem CID 138604795) has the molecular formula C42H53N7O5 and a molecular weight of 735.93 g/mol. Its IUPAC name is methyl N-[(2S)-4-methyl-1-[[5-[4-[5-[2-[(2S)-1-(4-methylpentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-4-methyl-1-[[5-[4-[5-[2-[(2S)-1-(4-methylpentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-1-oxopentan-2-yl]carbamate
PubChem CID138604795
Molecular FormulaC42H53N7O5
Molecular Weight735.93 g/mol
Exact Mass735.41
IUPAC Namemethyl N-[(2S)-4-methyl-1-[[5-[4-[5-[2-[(2S)-1-(4-methylpentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-1-oxopentan-2-yl]carbamate
SMILESCCCN(Cc1ncc(-c2ccc(-c3cc4cc(-c5cnc([C@@H]6CCCN6C(=O)CCC(C)C)[nH]5)ccc4o3)cc2)[nH]1)C(=O)[C@H](CC(C)C)NC(=O)OC
InChIInChI=1S/C42H53N7O5/c1-7-18-48(41(51)32(20-27(4)5)47-42(52)53-6)25-38-43-23-33(45-38)28-11-13-29(14-12-28)37-22-31-21-30(15-16-36(31)54-37)34-24-44-40(46-34)35-9-8-19-49(35)39(50)17-10-26(2)3/h11-16,21-24,26-27,32,35H,7-10,17-20,25H2,1-6H3,(H,43,45)(H,44,46)(H,47,52)/t32-,35-/m0/s1
InChIKeySZPBWBVNXUXQCP-SHUZPENHSA-N
XLogP8.49
TPSA149.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.93
LogP ≤ 58.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl N-[(2S)-4-methyl-1-[[5-[4-[5-[2-[(2S)-1-(4-methylpentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-1-oxopentan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl N-[(2S)-1-[[5-[4-[5-[2-[(2S)-1-[(3R)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-1-oxobutan-2-yl]carbamate
CID 155062924
methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[[[(2S,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 155062791
methyl N-[(2S)-1-[[5-[3-fluoro-4-[5-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138604814
methyl N-[(1S)-1-cyclopropyl-2-[(2S)-2-[5-[4-[5-[2-[1-[(2S)-2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 123616397
methyl N-[(2S)-1-[(2S)-2-[5-[2-[3-fluoro-4-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138604798
methyl N-[1-[(2S)-2-[5-[3-[2-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]methyl]-1H-imidazol-5-yl]-6,7-dihydro-[1]benzofuro[3,2-d][1]benzoxepin-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 134388421
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-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 123801470
methyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[3-[2-[[3-methylbutanoyl(propyl)amino]methyl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 167225520
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-[(1R)-2-[(2S)-2-[5-[3-fluoro-4-[5-[2-[1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 71229438
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[[[(2S)-2-(methoxycarbonylamino)propanoyl]-propylamino]methyl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 130410286

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-4-methyl-1-[[5-[4-[5-[2-[(2S)-1-(4-methylpentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-1-oxopentan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-4-methyl-1-[[5-[4-[5-[2-[(2S)-1-(4-methylpentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-1-oxopentan-2-yl]carbamate (CID 138604795) is methyl N-[(2S)-4-methyl-1-[[5-[4-[5-[2-[(2S)-1-(4-methylpentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-4-methyl-1-[[5-[4-[5-[2-[(2S)-1-(4-methylpentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-1-oxopentan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-4-methyl-1-[[5-[4-[5-[2-[(2S)-1-(4-methylpentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-1-oxopentan-2-yl]carbamate is CCCN(Cc1ncc(-c2ccc(-c3cc4cc(-c5cnc([C@@H]6CCCN6C(=O)CCC(C)C)[nH]5)ccc4o3)cc2)[nH]1)C(=O)[C@H](CC(C)C)NC(=O)OC.
What is the InChIKey of methyl N-[(2S)-4-methyl-1-[[5-[4-[5-[2-[(2S)-1-(4-methylpentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-1-oxopentan-2-yl]carbamate?
The InChIKey is SZPBWBVNXUXQCP-SHUZPENHSA-N. The full InChI is InChI=1S/C42H53N7O5/c1-7-18-48(41(51)32(20-27(4)5)47-42(52)53-6)25-38-43-23-33(45-38)28-11-13-29(14-12-28)37-22-31-21-30(15-16-36(31)54-37)34-24-44-40(46-34)35-9-8-19-49(35)39(50)17-10-26(2)3/h11-16,21-24,26-27,32,35H,7-10,17-20,25H2,1-6H3,(H,43,45)(H,44,46)(H,47,52)/t32-,35-/m0/s1.
What are the key properties of methyl N-[(2S)-4-methyl-1-[[5-[4-[5-[2-[(2S)-1-(4-methylpentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-1-oxopentan-2-yl]carbamate?
methyl N-[(2S)-4-methyl-1-[[5-[4-[5-[2-[(2S)-1-(4-methylpentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-1-oxopentan-2-yl]carbamate has a molecular weight of 735.93 g/mol, XLogP of 8.49, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-4-methyl-1-[[5-[4-[5-[2-[(2S)-1-(4-methylpentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 138604795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).