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

C38H42N8O7 — CID 134421966

IUPACmethyl 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
SMILESCCCN(Cc1ncc(-c2ccc3cc(-c4ccc(-c5cnc(CN(CC(C)=O)C(=O)CNC(=O)OC)[nH]5)cc4)ccc3c2)[nH]1)C(=O)CNC(=O)OC
InChIInChI=1S/C38H42N8O7/c1-5-14-45(35(48)19-41-37(50)52-3)22-33-40-18-32(44-33)30-13-12-28-15-27(10-11-29(28)16-30)25-6-8-26(9-7-25)31-17-39-34(43-31)23-46(21-24(2)47)36(49)20-42-38(51)53-4/h6-13,15-18H,5,14,19-23H2,1-4H3,(H,39,43)(H,40,44)(H,41,50)(H,42,51)
InChIKeyZUMTVBBQPWZTEE-UHFFFAOYSA-N
MW722.80 g/mol
LogP4.66
Rot. Bonds15

About 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

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 (PubChem CID 134421966) has the molecular formula C38H42N8O7 and a molecular weight of 722.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID134421966
Molecular FormulaC38H42N8O7
Molecular Weight722.80 g/mol
Exact Mass722.32
IUPAC Namemethyl 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
SMILESCCCN(Cc1ncc(-c2ccc3cc(-c4ccc(-c5cnc(CN(CC(C)=O)C(=O)CNC(=O)OC)[nH]5)cc4)ccc3c2)[nH]1)C(=O)CNC(=O)OC
InChIInChI=1S/C38H42N8O7/c1-5-14-45(35(48)19-41-37(50)52-3)22-33-40-18-32(44-33)30-13-12-28-15-27(10-11-29(28)16-30)25-6-8-26(9-7-25)31-17-39-34(43-31)23-46(21-24(2)47)36(49)20-42-38(51)53-4/h6-13,15-18H,5,14,19-23H2,1-4H3,(H,39,43)(H,40,44)(H,41,50)(H,42,51)
InChIKeyZUMTVBBQPWZTEE-UHFFFAOYSA-N
XLogP4.66
TPSA191.71 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500722.80
LogP ≤ 54.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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-[4-[6-[2-[[(2-formamidoacetyl)-(2-oxopropyl)amino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate
CID 134270236
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
[2-[[5-[4-[6-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl] N,N-dimethylcarbamate
CID 134422500
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-[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-[(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-[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-[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-[2-cyanopropyl-[[5-[6-[4-[2-[[[2-(dimethylamino)-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]methyl]amino]-2-oxoethyl]carbamate
CID 129108077
methyl N-[(1R)-2-[(2S)-2-[5-[4-[6-[2-[[[2-(methoxycarbonylamino)acetyl]-propylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-thiophen-3-ylethyl]carbamate
CID 134422501
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCN(Cc1ncc(-c2ccc3cc(-c4ccc(-c5cnc(CN(CC(C)=O)C(=O)CNC(=O)OC)[nH]5)cc4)ccc3c2)[nH]1)C(=O)CNC(=O)OC.
What is the InChIKey of 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?
The InChIKey is ZUMTVBBQPWZTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N8O7/c1-5-14-45(35(48)19-41-37(50)52-3)22-33-40-18-32(44-33)30-13-12-28-15-27(10-11-29(28)16-30)25-6-8-26(9-7-25)31-17-39-34(43-31)23-46(21-24(2)47)36(49)20-42-38(51)53-4/h6-13,15-18H,5,14,19-23H2,1-4H3,(H,39,43)(H,40,44)(H,41,50)(H,42,51).
What are the key properties of 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?
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 has a molecular weight of 722.80 g/mol, XLogP of 4.66, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134421966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).