methyl N-[2-[[(E)-2-[[(Z)-1-[7-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]prop-1-enyl]amino]-3-methylpent-2-enyl]-propylamino]-2-oxoethyl]carbamate

C39H51N7O6S — CID 134422341

IUPACmethyl N-[2-[[(E)-2-[[(Z)-1-[7-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]prop-1-enyl]amino]-3-methylpent-2-enyl]-propylamino]-2-oxoethyl]carbamate
SMILESC/C=C(\N/C(CN(CCC)C(=O)CNC(=O)OC)=C(\C)CC)c1ccc2c(c1)sc1cc(-c3cnc(CN(CCC)C(=O)CNC(=O)OC)[nH]3)ccc12
InChIInChI=1S/C39H51N7O6S/c1-8-16-45(36(47)21-41-38(49)51-6)23-32(25(5)10-3)43-30(11-4)26-12-14-28-29-15-13-27(19-34(29)53-33(28)18-26)31-20-40-35(44-31)24-46(17-9-2)37(48)22-42-39(50)52-7/h11-15,18-20,43H,8-10,16-17,21-24H2,1-7H3,(H,40,44)(H,41,49)(H,42,50)/b30-11-,32-25+
InChIKeyTVWKSNSMGWGXTH-UCFXSDANSA-N
MW745.95 g/mol
LogP6.77
Rot. Bonds17

About methyl N-[2-[[(E)-2-[[(Z)-1-[7-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]prop-1-enyl]amino]-3-methylpent-2-enyl]-propylamino]-2-oxoethyl]carbamate

methyl N-[2-[[(E)-2-[[(Z)-1-[7-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]prop-1-enyl]amino]-3-methylpent-2-enyl]-propylamino]-2-oxoethyl]carbamate (PubChem CID 134422341) has the molecular formula C39H51N7O6S and a molecular weight of 745.95 g/mol. Its IUPAC name is methyl N-[2-[[(E)-2-[[(Z)-1-[7-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]prop-1-enyl]amino]-3-methylpent-2-enyl]-propylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[[(E)-2-[[(Z)-1-[7-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]prop-1-enyl]amino]-3-methylpent-2-enyl]-propylamino]-2-oxoethyl]carbamate
PubChem CID134422341
Molecular FormulaC39H51N7O6S
Molecular Weight745.95 g/mol
Exact Mass745.36
IUPAC Namemethyl N-[2-[[(E)-2-[[(Z)-1-[7-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]prop-1-enyl]amino]-3-methylpent-2-enyl]-propylamino]-2-oxoethyl]carbamate
SMILESC/C=C(\N/C(CN(CCC)C(=O)CNC(=O)OC)=C(\C)CC)c1ccc2c(c1)sc1cc(-c3cnc(CN(CCC)C(=O)CNC(=O)OC)[nH]3)ccc12
InChIInChI=1S/C39H51N7O6S/c1-8-16-45(36(47)21-41-38(49)51-6)23-32(25(5)10-3)43-30(11-4)26-12-14-28-29-15-13-27(19-34(29)53-33(28)18-26)31-20-40-35(44-31)24-46(17-9-2)37(48)22-42-39(50)52-7/h11-15,18-20,43H,8-10,16-17,21-24H2,1-7H3,(H,40,44)(H,41,49)(H,42,50)/b30-11-,32-25+
InChIKeyTVWKSNSMGWGXTH-UCFXSDANSA-N
XLogP6.77
TPSA157.99 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.95
LogP ≤ 56.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl N-[2-[[(E)-2-[[(Z)-1-[7-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]prop-1-enyl]amino]-3-methylpent-2-enyl]-propylamino]-2-oxoethyl]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-[2-[[5-[7-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]thianthren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate
CID 134422055
methyl N-[2-[[5-[6-[4-[2-[[[2-(methoxycarbonylamino)acetyl]-(2-oxopropyl)amino]methyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate
CID 134421966
methyl N-[2-[[5-[4-[4-[2-[[2-(methoxycarbonylamino)acetyl]-propylamino]ethylcarbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate
CID 134422319
methyl N-[2-[[5-[4-[2-[4-[2-[[2-[acetyl(methyl)amino]ethyl-[2-(methoxycarbonylamino)acetyl]amino]methyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate
CID 134422335
methyl N-[(1R)-2-[[7-[6-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate
CID 146518679
methyl N-[2-[[5-[4-[4-[2-[[(2-formamidoacetyl)-propylamino]methyl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate
CID 134422355
methyl N-[(1R)-2-[[5-[4-[6-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]methyl-(2-methylprop-2-enyl)amino]-2-oxo-1-phenylethyl]carbamate
CID 129108017
methyl N-[2-[[5-[6-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-pyridin-3-ylethyl]carbamate
CID 129108294
methyl N-[2-[[5-[9,9-difluoro-7-[2-[[[2-(methylamino)acetyl]-propylamino]methyl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate
CID 130415065
methyl N-[2-[[5-[9,9-difluoro-7-[2-[[methyl(propyl)amino]methyl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate
CID 134422438
methyl N-[(1R)-2-[[5-[4-[9,9-difluoro-7-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]fluoren-2-yl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate
CID 146519386
methyl N-[2-[[5-[4-[4-[(Z)-1-(methylamino)-2-[2-[methyl(propyl)amino]ethylideneamino]ethenyl]-2-prop-1-ynylphenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxoethyl]carbamate
CID 134270376

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[[(E)-2-[[(Z)-1-[7-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]prop-1-enyl]amino]-3-methylpent-2-enyl]-propylamino]-2-oxoethyl]carbamate?
The IUPAC name of methyl N-[2-[[(E)-2-[[(Z)-1-[7-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]prop-1-enyl]amino]-3-methylpent-2-enyl]-propylamino]-2-oxoethyl]carbamate (CID 134422341) is methyl N-[2-[[(E)-2-[[(Z)-1-[7-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]prop-1-enyl]amino]-3-methylpent-2-enyl]-propylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[2-[[(E)-2-[[(Z)-1-[7-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]prop-1-enyl]amino]-3-methylpent-2-enyl]-propylamino]-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[2-[[(E)-2-[[(Z)-1-[7-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]prop-1-enyl]amino]-3-methylpent-2-enyl]-propylamino]-2-oxoethyl]carbamate is C/C=C(\N/C(CN(CCC)C(=O)CNC(=O)OC)=C(\C)CC)c1ccc2c(c1)sc1cc(-c3cnc(CN(CCC)C(=O)CNC(=O)OC)[nH]3)ccc12.
What is the InChIKey of methyl N-[2-[[(E)-2-[[(Z)-1-[7-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]prop-1-enyl]amino]-3-methylpent-2-enyl]-propylamino]-2-oxoethyl]carbamate?
The InChIKey is TVWKSNSMGWGXTH-UCFXSDANSA-N. The full InChI is InChI=1S/C39H51N7O6S/c1-8-16-45(36(47)21-41-38(49)51-6)23-32(25(5)10-3)43-30(11-4)26-12-14-28-29-15-13-27(19-34(29)53-33(28)18-26)31-20-40-35(44-31)24-46(17-9-2)37(48)22-42-39(50)52-7/h11-15,18-20,43H,8-10,16-17,21-24H2,1-7H3,(H,40,44)(H,41,49)(H,42,50)/b30-11-,32-25+.
What are the key properties of methyl N-[2-[[(E)-2-[[(Z)-1-[7-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]prop-1-enyl]amino]-3-methylpent-2-enyl]-propylamino]-2-oxoethyl]carbamate?
methyl N-[2-[[(E)-2-[[(Z)-1-[7-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]prop-1-enyl]amino]-3-methylpent-2-enyl]-propylamino]-2-oxoethyl]carbamate has a molecular weight of 745.95 g/mol, XLogP of 6.77, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[[(E)-2-[[(Z)-1-[7-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]prop-1-enyl]amino]-3-methylpent-2-enyl]-propylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 134422341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).