tert-butyl N-[3-[2-[[2-methoxy-4-[[4-methyl-2-[4-[methyl(methylcarbamoyl)amino]butoxy]phenyl]methylcarbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate

C38H51N5O8 — CID 57148946

IUPACtert-butyl N-[3-[2-[[2-methoxy-4-[[4-methyl-2-[4-[methyl(methylcarbamoyl)amino]butoxy]phenyl]methylcarbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate
SMILESCNC(=O)N(C)CCCCOc1cc(C)ccc1CNC(=O)c1ccc(NC(=O)c2ccccc2OCCCNC(=O)OC(C)(C)C)c(OC)c1
InChIInChI=1S/C38H51N5O8/c1-26-15-16-28(32(23-26)50-21-11-10-20-43(6)36(46)39-5)25-41-34(44)27-17-18-30(33(24-27)48-7)42-35(45)29-13-8-9-14-31(29)49-22-12-19-40-37(47)51-38(2,3)4/h8-9,13-18,23-24H,10-12,19-22,25H2,1-7H3,(H,39,46)(H,40,47)(H,41,44)(H,42,45)
InChIKeyOUGGFDKQLCGYPK-UHFFFAOYSA-N
MW705.85 g/mol
LogP5.91
Rot. Bonds17

About tert-butyl N-[3-[2-[[2-methoxy-4-[[4-methyl-2-[4-[methyl(methylcarbamoyl)amino]butoxy]phenyl]methylcarbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate

tert-butyl N-[3-[2-[[2-methoxy-4-[[4-methyl-2-[4-[methyl(methylcarbamoyl)amino]butoxy]phenyl]methylcarbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate (PubChem CID 57148946) has the molecular formula C38H51N5O8 and a molecular weight of 705.85 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[[2-methoxy-4-[[4-methyl-2-[4-[methyl(methylcarbamoyl)amino]butoxy]phenyl]methylcarbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-[[2-methoxy-4-[[4-methyl-2-[4-[methyl(methylcarbamoyl)amino]butoxy]phenyl]methylcarbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate
PubChem CID57148946
Molecular FormulaC38H51N5O8
Molecular Weight705.85 g/mol
Exact Mass705.37
IUPAC Nametert-butyl N-[3-[2-[[2-methoxy-4-[[4-methyl-2-[4-[methyl(methylcarbamoyl)amino]butoxy]phenyl]methylcarbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate
SMILESCNC(=O)N(C)CCCCOc1cc(C)ccc1CNC(=O)c1ccc(NC(=O)c2ccccc2OCCCNC(=O)OC(C)(C)C)c(OC)c1
InChIInChI=1S/C38H51N5O8/c1-26-15-16-28(32(23-26)50-21-11-10-20-43(6)36(46)39-5)25-41-34(44)27-17-18-30(33(24-27)48-7)42-35(45)29-13-8-9-14-31(29)49-22-12-19-40-37(47)51-38(2,3)4/h8-9,13-18,23-24H,10-12,19-22,25H2,1-7H3,(H,39,46)(H,40,47)(H,41,44)(H,42,45)
InChIKeyOUGGFDKQLCGYPK-UHFFFAOYSA-N
XLogP5.91
TPSA156.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.85
LogP ≤ 55.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[2-[[2-methoxy-4-[[4-methyl-2-[4-[methyl(methylcarbamoyl)amino]butoxy]phenyl]methylcarbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[3-[2-[[2-methoxy-4-[methyl-[4-methyl-2-[4-(phenoxycarbonylamino)butoxy]phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate
CID 18791479
tert-butyl N-[3-[2-[[2-methoxy-4-[methyl-[4-methyl-2-(6-oxohexoxy)phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate
CID 18791391
tert-butyl N-[3-[2-[[4-[[2-[6-[bis(2-hydroxyethyl)amino]-6-oxohexoxy]-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]carbamoyl]phenoxy]propyl]carbamate
CID 18791287
tert-butyl N-[3-[2-[[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methyl-1,4-diazepan-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate
CID 18791494
tert-butyl 2-[2-[[2-methoxy-4-[(4-methyl-2-phenylmethoxyphenyl)methylcarbamoyl]phenyl]carbamoyl]phenoxy]piperidine-1-carboxylate
CID 57272154
4-[[2-(3-aminopropoxy)benzoyl]amino]-N-[2-[4-(dimethylcarbamoylamino)butoxy]-4-methylphenyl]-3-methoxy-N-methylbenzamide
CID 70058200
tert-butyl N-[3-[2-[[2-chloro-4-[[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]-methylcarbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate
CID 18791667
tert-butyl N-[3-[2-[[4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate
CID 18791635
tert-butyl N-[[4-[[4-[[2-(6-aminohexoxy)-4-methylphenyl]-methylcarbamoyl]-2-methoxyphenyl]carbamoyl]-1H-benzimidazol-2-yl]methyl]carbamate
CID 18355355
ethyl 6-[2-[[3-methoxy-4-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-benzimidazole-4-carbonyl]amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoate
CID 18355285
tert-butyl N-[3-[2-(methylaminomethyl)phenoxy]propyl]carbamate
CID 123160691
2-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecoxy]benzoic acid
CID 134353591

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[[2-methoxy-4-[[4-methyl-2-[4-[methyl(methylcarbamoyl)amino]butoxy]phenyl]methylcarbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-[[2-methoxy-4-[[4-methyl-2-[4-[methyl(methylcarbamoyl)amino]butoxy]phenyl]methylcarbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate (CID 57148946) is tert-butyl N-[3-[2-[[2-methoxy-4-[[4-methyl-2-[4-[methyl(methylcarbamoyl)amino]butoxy]phenyl]methylcarbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-[[2-methoxy-4-[[4-methyl-2-[4-[methyl(methylcarbamoyl)amino]butoxy]phenyl]methylcarbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-[[2-methoxy-4-[[4-methyl-2-[4-[methyl(methylcarbamoyl)amino]butoxy]phenyl]methylcarbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate is CNC(=O)N(C)CCCCOc1cc(C)ccc1CNC(=O)c1ccc(NC(=O)c2ccccc2OCCCNC(=O)OC(C)(C)C)c(OC)c1.
What is the InChIKey of tert-butyl N-[3-[2-[[2-methoxy-4-[[4-methyl-2-[4-[methyl(methylcarbamoyl)amino]butoxy]phenyl]methylcarbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate?
The InChIKey is OUGGFDKQLCGYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51N5O8/c1-26-15-16-28(32(23-26)50-21-11-10-20-43(6)36(46)39-5)25-41-34(44)27-17-18-30(33(24-27)48-7)42-35(45)29-13-8-9-14-31(29)49-22-12-19-40-37(47)51-38(2,3)4/h8-9,13-18,23-24H,10-12,19-22,25H2,1-7H3,(H,39,46)(H,40,47)(H,41,44)(H,42,45).
What are the key properties of tert-butyl N-[3-[2-[[2-methoxy-4-[[4-methyl-2-[4-[methyl(methylcarbamoyl)amino]butoxy]phenyl]methylcarbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate?
tert-butyl N-[3-[2-[[2-methoxy-4-[[4-methyl-2-[4-[methyl(methylcarbamoyl)amino]butoxy]phenyl]methylcarbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate has a molecular weight of 705.85 g/mol, XLogP of 5.91, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-[[2-methoxy-4-[[4-methyl-2-[4-[methyl(methylcarbamoyl)amino]butoxy]phenyl]methylcarbamoyl]phenyl]carbamoyl]phenoxy]propyl]carbamate is sourced from PubChem (CID 57148946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).