methyl N-[2-[[7-[2-[[[(2R)-2-(methylamino)-2-phenylacetyl]-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl-[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl]carbamate

C45H50N8O4 — CID 129108277

IUPACmethyl N-[2-[[7-[2-[[[(2R)-2-(methylamino)-2-phenylacetyl]-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl-[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl]carbamate
SMILESCCCN(Cc1nc2c(ccc3cc(-c4ccc5c(ccc6[nH]c(CN(C(=O)CNC(=O)OC)[C@H](C)C(C)C)nc65)c4)ccc32)[nH]1)C(=O)[C@H](NC)c1ccccc1
InChIInChI=1S/C45H50N8O4/c1-7-21-52(44(55)41(46-5)29-11-9-8-10-12-29)25-38-48-36-19-15-32-22-30(13-17-34(32)42(36)50-38)31-14-18-35-33(23-31)16-20-37-43(35)51-39(49-37)26-53(28(4)27(2)3)40(54)24-47-45(56)57-6/h8-20,22-23,27-28,41,46H,7,21,24-26H2,1-6H3,(H,47,56)(H,48,50)(H,49,51)/t28-,41-/m1/s1
InChIKeyDCHGEBSMZBZWQQ-GIEABIOQSA-N
MW766.95 g/mol
LogP7.84
Rot. Bonds14

About methyl N-[2-[[7-[2-[[[(2R)-2-(methylamino)-2-phenylacetyl]-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl-[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl]carbamate

methyl N-[2-[[7-[2-[[[(2R)-2-(methylamino)-2-phenylacetyl]-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl-[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl]carbamate (PubChem CID 129108277) has the molecular formula C45H50N8O4 and a molecular weight of 766.95 g/mol. Its IUPAC name is methyl N-[2-[[7-[2-[[[(2R)-2-(methylamino)-2-phenylacetyl]-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl-[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[[7-[2-[[[(2R)-2-(methylamino)-2-phenylacetyl]-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl-[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl]carbamate
PubChem CID129108277
Molecular FormulaC45H50N8O4
Molecular Weight766.95 g/mol
Exact Mass766.40
IUPAC Namemethyl N-[2-[[7-[2-[[[(2R)-2-(methylamino)-2-phenylacetyl]-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl-[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl]carbamate
SMILESCCCN(Cc1nc2c(ccc3cc(-c4ccc5c(ccc6[nH]c(CN(C(=O)CNC(=O)OC)[C@H](C)C(C)C)nc65)c4)ccc32)[nH]1)C(=O)[C@H](NC)c1ccccc1
InChIInChI=1S/C45H50N8O4/c1-7-21-52(44(55)41(46-5)29-11-9-8-10-12-29)25-38-48-36-19-15-32-22-30(13-17-34(32)42(36)50-38)31-14-18-35-33(23-31)16-20-37-43(35)51-39(49-37)26-53(28(4)27(2)3)40(54)24-47-45(56)57-6/h8-20,22-23,27-28,41,46H,7,21,24-26H2,1-6H3,(H,47,56)(H,48,50)(H,49,51)/t28-,41-/m1/s1
InChIKeyDCHGEBSMZBZWQQ-GIEABIOQSA-N
XLogP7.84
TPSA148.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.95
LogP ≤ 57.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl N-[2-[[7-[2-[[[(2R)-2-(methylamino)-2-phenylacetyl]-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl-[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl]carbamate with MolForge

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Related Compounds

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-[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-[(1R)-2-[[5-[4-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-5-(2-phenylethynyl)cyclohexa-2,4-dien-1-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate
CID 134270270
methyl N-[(1R)-2-[[7-[4-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]-2-prop-1-ynylphenyl]-3H-benzo[e]benzimidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate
CID 139302505
methyl N-[2-[[5-[6-[[[(2S)-butan-2-yl]-[2-(methoxycarbonylamino)acetyl]amino]methyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate
CID 126693623
methyl N-[(1R)-2-[[(2R)-2-[7-[2-[[(2-formamidoacetyl)-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-3-methylcyclobutyl]amino]-2-oxo-1-phenylethyl]carbamate
CID 155070600
methyl N-[(1R)-2-[[7-[4-[2-[(4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate
CID 134270479
methyl N-[2-[[17-[2-[[butyl-[2-(methoxycarbonylamino)acetyl]amino]methyl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate
CID 134269850
methyl N-[2-[[7-[2-[[(2-formamidoacetyl)-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]-2-oxoethyl]carbamate
CID 134270201
(3S)-N-[[7-[2-[[[(2R)-2-[cyclopropyl(formyl)amino]-2-phenylacetyl]-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl]-3-methyl-N-propylpentanamide
CID 134270500
methyl N-[(2S)-1-[but-3-ynyl-[[7-[6-fluoro-2-[[hexan-3-yl-[2-(methoxycarbonylamino)acetyl]amino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 134270523
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

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[[7-[2-[[[(2R)-2-(methylamino)-2-phenylacetyl]-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl-[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl]carbamate?
The IUPAC name of methyl N-[2-[[7-[2-[[[(2R)-2-(methylamino)-2-phenylacetyl]-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl-[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl]carbamate (CID 129108277) is methyl N-[2-[[7-[2-[[[(2R)-2-(methylamino)-2-phenylacetyl]-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl-[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[2-[[7-[2-[[[(2R)-2-(methylamino)-2-phenylacetyl]-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl-[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[2-[[7-[2-[[[(2R)-2-(methylamino)-2-phenylacetyl]-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl-[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl]carbamate is CCCN(Cc1nc2c(ccc3cc(-c4ccc5c(ccc6[nH]c(CN(C(=O)CNC(=O)OC)[C@H](C)C(C)C)nc65)c4)ccc32)[nH]1)C(=O)[C@H](NC)c1ccccc1.
What is the InChIKey of methyl N-[2-[[7-[2-[[[(2R)-2-(methylamino)-2-phenylacetyl]-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl-[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl]carbamate?
The InChIKey is DCHGEBSMZBZWQQ-GIEABIOQSA-N. The full InChI is InChI=1S/C45H50N8O4/c1-7-21-52(44(55)41(46-5)29-11-9-8-10-12-29)25-38-48-36-19-15-32-22-30(13-17-34(32)42(36)50-38)31-14-18-35-33(23-31)16-20-37-43(35)51-39(49-37)26-53(28(4)27(2)3)40(54)24-47-45(56)57-6/h8-20,22-23,27-28,41,46H,7,21,24-26H2,1-6H3,(H,47,56)(H,48,50)(H,49,51)/t28-,41-/m1/s1.
What are the key properties of methyl N-[2-[[7-[2-[[[(2R)-2-(methylamino)-2-phenylacetyl]-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl-[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl]carbamate?
methyl N-[2-[[7-[2-[[[(2R)-2-(methylamino)-2-phenylacetyl]-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl-[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 766.95 g/mol, XLogP of 7.84, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[[7-[2-[[[(2R)-2-(methylamino)-2-phenylacetyl]-propylamino]methyl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]methyl-[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 129108277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).