tert-butyl N-[4-[[1-methyl-4-[[1-methyl-4-(pyrene-1-carbonylamino)imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]butyl]carbamate

C36H38N8O5 — CID 50915921

IUPACtert-butyl N-[4-[[1-methyl-4-[[1-methyl-4-(pyrene-1-carbonylamino)imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]butyl]carbamate
SMILESCn1cc(NC(=O)c2nc(NC(=O)c3ccc4ccc5cccc6ccc3c4c56)cn2C)nc1C(=O)NCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C36H38N8O5/c1-36(2,3)49-35(48)38-18-7-6-17-37-33(46)30-39-27(20-43(30)4)42-34(47)31-40-26(19-44(31)5)41-32(45)25-16-14-23-12-11-21-9-8-10-22-13-15-24(25)29(23)28(21)22/h8-16,19-20H,6-7,17-18H2,1-5H3,(H,37,46)(H,38,48)(H,41,45)(H,42,47)
InChIKeyDLRAQASGHQICRH-UHFFFAOYSA-N
MW662.75 g/mol
LogP5.59
Rot. Bonds10

About tert-butyl N-[4-[[1-methyl-4-[[1-methyl-4-(pyrene-1-carbonylamino)imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]butyl]carbamate

tert-butyl N-[4-[[1-methyl-4-[[1-methyl-4-(pyrene-1-carbonylamino)imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]butyl]carbamate (PubChem CID 50915921) has the molecular formula C36H38N8O5 and a molecular weight of 662.75 g/mol. Its IUPAC name is tert-butyl N-[4-[[1-methyl-4-[[1-methyl-4-(pyrene-1-carbonylamino)imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[1-methyl-4-[[1-methyl-4-(pyrene-1-carbonylamino)imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]butyl]carbamate
PubChem CID50915921
Molecular FormulaC36H38N8O5
Molecular Weight662.75 g/mol
Exact Mass662.30
IUPAC Nametert-butyl N-[4-[[1-methyl-4-[[1-methyl-4-(pyrene-1-carbonylamino)imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]butyl]carbamate
SMILESCn1cc(NC(=O)c2nc(NC(=O)c3ccc4ccc5cccc6ccc3c4c56)cn2C)nc1C(=O)NCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C36H38N8O5/c1-36(2,3)49-35(48)38-18-7-6-17-37-33(46)30-39-27(20-43(30)4)42-34(47)31-40-26(19-44(31)5)41-32(45)25-16-14-23-12-11-21-9-8-10-22-13-15-24(25)29(23)28(21)22/h8-16,19-20H,6-7,17-18H2,1-5H3,(H,37,46)(H,38,48)(H,41,45)(H,42,47)
InChIKeyDLRAQASGHQICRH-UHFFFAOYSA-N
XLogP5.59
TPSA161.27 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.75
LogP ≤ 55.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-methyl-5-[[1-methyl-2-[3-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]propylcarbamoyl]imidazol-4-yl]carbamoyl]pyrrol-3-yl]carbamate
CID 58945343
N-hexylpyrene-1-carboxamide
CID 15111775
tert-butyl N-[1-methyl-2-[[1-methyl-5-[[3-[[1-methyl-2-[[1-methyl-5-[[3-[[1-methyl-2-(propylcarbamoyl)imidazol-4-yl]amino]-3-oxopropyl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]amino]-3-oxopropyl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]carbamate
CID 166694349
tert-butyl N-[1-methyl-2-[[1-methyl-5-[[3-[[1-methyl-2-(propylcarbamoyl)imidazol-4-yl]amino]-3-oxopropyl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]carbamate
CID 175402456
1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxylic acid
CID 166705177
tert-butyl N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]carbamate
CID 141299270
tert-butyl N-[7-[[4-[[1-methyl-4-[[4-[[1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazol-2-yl]amino]-4-oxobutanoyl]amino]heptyl]carbamate
CID 167441303
tert-butyl N-[4-[(2-methylpyrimidin-4-yl)amino]butyl]carbamate
CID 143029344
ethyl 1-methyl-4-[[4-[[1-methyl-4-[[1-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carboxylate
CID 167441264
4-[(2-chloroacetyl)amino]-N-[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide
CID 10409331
tert-butyl N-[3-[(3-amino-2-methoxybenzoyl)amino]propyl]carbamate
CID 104932608
tert-butyl N-[2-[2-[5-[[5-(3-hydroxypropylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]carbamate
CID 161003054

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[1-methyl-4-[[1-methyl-4-(pyrene-1-carbonylamino)imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[1-methyl-4-[[1-methyl-4-(pyrene-1-carbonylamino)imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]butyl]carbamate (CID 50915921) is tert-butyl N-[4-[[1-methyl-4-[[1-methyl-4-(pyrene-1-carbonylamino)imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[1-methyl-4-[[1-methyl-4-(pyrene-1-carbonylamino)imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[1-methyl-4-[[1-methyl-4-(pyrene-1-carbonylamino)imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]butyl]carbamate is Cn1cc(NC(=O)c2nc(NC(=O)c3ccc4ccc5cccc6ccc3c4c56)cn2C)nc1C(=O)NCCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[[1-methyl-4-[[1-methyl-4-(pyrene-1-carbonylamino)imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]butyl]carbamate?
The InChIKey is DLRAQASGHQICRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N8O5/c1-36(2,3)49-35(48)38-18-7-6-17-37-33(46)30-39-27(20-43(30)4)42-34(47)31-40-26(19-44(31)5)41-32(45)25-16-14-23-12-11-21-9-8-10-22-13-15-24(25)29(23)28(21)22/h8-16,19-20H,6-7,17-18H2,1-5H3,(H,37,46)(H,38,48)(H,41,45)(H,42,47).
What are the key properties of tert-butyl N-[4-[[1-methyl-4-[[1-methyl-4-(pyrene-1-carbonylamino)imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]butyl]carbamate?
tert-butyl N-[4-[[1-methyl-4-[[1-methyl-4-(pyrene-1-carbonylamino)imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]butyl]carbamate has a molecular weight of 662.75 g/mol, XLogP of 5.59, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[1-methyl-4-[[1-methyl-4-(pyrene-1-carbonylamino)imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]butyl]carbamate is sourced from PubChem (CID 50915921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).