methyl N-[1-[2-[7-[6-[2-[[[2-[(2-hydroxy-2-methylpropanoyl)amino]-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C51H56N8O6 — CID 123303883

IUPACmethyl N-[1-[2-[7-[6-[2-[[[2-[(2-hydroxy-2-methylpropanoyl)amino]-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCCN(Cc1ncc(-c2ccc3cc(-c4ccc5c(ccc6[nH]c(C7CCCN7C(=O)C(NC(=O)OC)C(C)C)nc65)c4)ccc3c2)[nH]1)C(=O)C(NC(=O)C(C)(C)O)c1ccccc1
InChIInChI=1S/C51H56N8O6/c1-7-23-58(47(60)44(31-12-9-8-10-13-31)56-49(62)51(4,5)64)29-42-52-28-40(53-42)37-18-17-33-25-32(15-16-34(33)27-37)35-19-21-38-36(26-35)20-22-39-45(38)55-46(54-39)41-14-11-24-59(41)48(61)43(30(2)3)57-50(63)65-6/h8-10,12-13,15-22,25-28,30,41,43-44,64H,7,11,14,23-24,29H2,1-6H3,(H,52,53)(H,54,55)(H,56,62)(H,57,63)
InChIKeyIWBBCJGULFLGEV-UHFFFAOYSA-N
MW877.06 g/mol
LogP8.34
Rot. Bonds14

About methyl N-[1-[2-[7-[6-[2-[[[2-[(2-hydroxy-2-methylpropanoyl)amino]-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[7-[6-[2-[[[2-[(2-hydroxy-2-methylpropanoyl)amino]-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123303883) has the molecular formula C51H56N8O6 and a molecular weight of 877.06 g/mol. Its IUPAC name is methyl N-[1-[2-[7-[6-[2-[[[2-[(2-hydroxy-2-methylpropanoyl)amino]-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[2-[7-[6-[2-[[[2-[(2-hydroxy-2-methylpropanoyl)amino]-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID123303883
Molecular FormulaC51H56N8O6
Molecular Weight877.06 g/mol
Exact Mass876.43
IUPAC Namemethyl N-[1-[2-[7-[6-[2-[[[2-[(2-hydroxy-2-methylpropanoyl)amino]-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCCN(Cc1ncc(-c2ccc3cc(-c4ccc5c(ccc6[nH]c(C7CCCN7C(=O)C(NC(=O)OC)C(C)C)nc65)c4)ccc3c2)[nH]1)C(=O)C(NC(=O)C(C)(C)O)c1ccccc1
InChIInChI=1S/C51H56N8O6/c1-7-23-58(47(60)44(31-12-9-8-10-13-31)56-49(62)51(4,5)64)29-42-52-28-40(53-42)37-18-17-33-25-32(15-16-34(33)27-37)35-19-21-38-36(26-35)20-22-39-45(38)55-46(54-39)41-14-11-24-59(41)48(61)43(30(2)3)57-50(63)65-6/h8-10,12-13,15-22,25-28,30,41,43-44,64H,7,11,14,23-24,29H2,1-6H3,(H,52,53)(H,54,55)(H,56,62)(H,57,63)
InChIKeyIWBBCJGULFLGEV-UHFFFAOYSA-N
XLogP8.34
TPSA185.64 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.06
LogP ≤ 58.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze methyl N-[1-[2-[7-[6-[2-[[[2-[(2-hydroxy-2-methylpropanoyl)amino]-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

methyl N-[1-[2-[7-[6-[2-[1-[2-[(2-hydroxy-2-methylpropanoyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 77335654
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
[1-[(2S)-2-[5-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 146484484
methyl N-[1-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 139299190
methyl N-[(1R)-2-[[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl-[(2-methyl-1,3-dioxolan-2-yl)methyl]amino]-2-oxo-1-phenylethyl]carbamate
CID 155070572
methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 122450889
methyl N-[(1R)-2-[(1R,4S)-3-[7-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate
CID 134270121
methyl N-[(1R)-2-[(2S,4S)-2-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 67683199
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-[(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-[(2S)-1-[(4S)-2-[7-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 118566042
methyl N-[(2S)-1-[(2S)-2-[7-[2-[4-[2-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 129108160

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[7-[6-[2-[[[2-[(2-hydroxy-2-methylpropanoyl)amino]-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[2-[7-[6-[2-[[[2-[(2-hydroxy-2-methylpropanoyl)amino]-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123303883) is methyl N-[1-[2-[7-[6-[2-[[[2-[(2-hydroxy-2-methylpropanoyl)amino]-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[2-[7-[6-[2-[[[2-[(2-hydroxy-2-methylpropanoyl)amino]-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[2-[7-[6-[2-[[[2-[(2-hydroxy-2-methylpropanoyl)amino]-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CCCN(Cc1ncc(-c2ccc3cc(-c4ccc5c(ccc6[nH]c(C7CCCN7C(=O)C(NC(=O)OC)C(C)C)nc65)c4)ccc3c2)[nH]1)C(=O)C(NC(=O)C(C)(C)O)c1ccccc1.
What is the InChIKey of methyl N-[1-[2-[7-[6-[2-[[[2-[(2-hydroxy-2-methylpropanoyl)amino]-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is IWBBCJGULFLGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H56N8O6/c1-7-23-58(47(60)44(31-12-9-8-10-13-31)56-49(62)51(4,5)64)29-42-52-28-40(53-42)37-18-17-33-25-32(15-16-34(33)27-37)35-19-21-38-36(26-35)20-22-39-45(38)55-46(54-39)41-14-11-24-59(41)48(61)43(30(2)3)57-50(63)65-6/h8-10,12-13,15-22,25-28,30,41,43-44,64H,7,11,14,23-24,29H2,1-6H3,(H,52,53)(H,54,55)(H,56,62)(H,57,63).
What are the key properties of methyl N-[1-[2-[7-[6-[2-[[[2-[(2-hydroxy-2-methylpropanoyl)amino]-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[1-[2-[7-[6-[2-[[[2-[(2-hydroxy-2-methylpropanoyl)amino]-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 877.06 g/mol, XLogP of 8.34, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[2-[7-[6-[2-[[[2-[(2-hydroxy-2-methylpropanoyl)amino]-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123303883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).