N-[3-[[1-(3-amino-2,2-dimethylpropoxy)-2-methylpropan-2-yl]amino]-3-oxopropyl]-4-[[cyclohexyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]benzamide;2-methylpropane

C38H58F3N5O5 — CID 178135810

IUPACN-[3-[[1-(3-amino-2,2-dimethylpropoxy)-2-methylpropan-2-yl]amino]-3-oxopropyl]-4-[[cyclohexyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]benzamide;2-methylpropane
SMILESCC(C)(CN)COCC(C)(C)NC(=O)CCNC(=O)c1ccc(CN(C(=O)Nc2ccc(OC(F)(F)F)cc2)C2CCCCC2)cc1.CC(C)C
InChIInChI=1S/C34H48F3N5O5.C4H10/c1-32(2,21-38)22-46-23-33(3,4)41-29(43)18-19-39-30(44)25-12-10-24(11-13-25)20-42(27-8-6-5-7-9-27)31(45)40-26-14-16-28(17-15-26)47-34(35,36)37;1-4(2)3/h10-17,27H,5-9,18-23,38H2,1-4H3,(H,39,44)(H,40,45)(H,41,43);4H,1-3H3
InChIKeyORPHCZOJOMPSDT-UHFFFAOYSA-N
MW721.91 g/mol
LogP7.63
Rot. Bonds15

About N-[3-[[1-(3-amino-2,2-dimethylpropoxy)-2-methylpropan-2-yl]amino]-3-oxopropyl]-4-[[cyclohexyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]benzamide;2-methylpropane

N-[3-[[1-(3-amino-2,2-dimethylpropoxy)-2-methylpropan-2-yl]amino]-3-oxopropyl]-4-[[cyclohexyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]benzamide;2-methylpropane (PubChem CID 178135810) has the molecular formula C38H58F3N5O5 and a molecular weight of 721.91 g/mol. Its IUPAC name is N-[3-[[1-(3-amino-2,2-dimethylpropoxy)-2-methylpropan-2-yl]amino]-3-oxopropyl]-4-[[cyclohexyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]benzamide;2-methylpropane.

Molecular Properties

Compound NameN-[3-[[1-(3-amino-2,2-dimethylpropoxy)-2-methylpropan-2-yl]amino]-3-oxopropyl]-4-[[cyclohexyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]benzamide;2-methylpropane
PubChem CID178135810
Molecular FormulaC38H58F3N5O5
Molecular Weight721.91 g/mol
Exact Mass721.44
IUPAC NameN-[3-[[1-(3-amino-2,2-dimethylpropoxy)-2-methylpropan-2-yl]amino]-3-oxopropyl]-4-[[cyclohexyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]benzamide;2-methylpropane
SMILESCC(C)(CN)COCC(C)(C)NC(=O)CCNC(=O)c1ccc(CN(C(=O)Nc2ccc(OC(F)(F)F)cc2)C2CCCCC2)cc1.CC(C)C
InChIInChI=1S/C34H48F3N5O5.C4H10/c1-32(2,21-38)22-46-23-33(3,4)41-29(43)18-19-39-30(44)25-12-10-24(11-13-25)20-42(27-8-6-5-7-9-27)31(45)40-26-14-16-28(17-15-26)47-34(35,36)37;1-4(2)3/h10-17,27H,5-9,18-23,38H2,1-4H3,(H,39,44)(H,40,45)(H,41,43);4H,1-3H3
InChIKeyORPHCZOJOMPSDT-UHFFFAOYSA-N
XLogP7.63
TPSA135.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.91
LogP ≤ 57.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[3-[[1-(3-amino-2,2-dimethylpropoxy)-2-methylpropan-2-yl]amino]-3-oxopropyl]-4-[[cyclohexyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]benzamide;2-methylpropane with MolForge

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Related Compounds

3-[[4-[[(3,4-dimethylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
CID 18347005
4-[[4-[(3-methoxy-3-oxopropyl)carbamoyl]phenyl]methyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]piperidine-1-carboxylic acid
CID 22502136
1-cyclopentyl-3-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea
CID 13201307
N-cyclohexyl-N-methyl-4-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]benzamide
CID 55920262
3-[[4-[[(4-aminophenyl)carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid
CID 89175958
2-[cycloheptyl(methyl)amino]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 16577681
3-[[4-[[(4-cyclohexylcyclohexyl)-[(4-methyl-3-nitrophenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
CID 10231455
2-[cyclohexyl(methyl)amino]-N-[4-(trifluoromethoxy)phenyl]acetamide chloride
CID 53351089
3-[[4-[[(4-tert-butylcyclohexyl)-[[4-(4-cyanophenyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
CID 23549606
3-[[4-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-[4-(1-iodo-2-methylpropan-2-yl)cyclohexyl]amino]methyl]benzoyl]amino]propanoic acid
CID 154532665
3-[[4-[(4-cyclohexylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22502054
3-[[5-[(4-cyclohexylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid
CID 11952036

Frequently Asked Questions

What is the IUPAC name of N-[3-[[1-(3-amino-2,2-dimethylpropoxy)-2-methylpropan-2-yl]amino]-3-oxopropyl]-4-[[cyclohexyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]benzamide;2-methylpropane?
The IUPAC name of N-[3-[[1-(3-amino-2,2-dimethylpropoxy)-2-methylpropan-2-yl]amino]-3-oxopropyl]-4-[[cyclohexyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]benzamide;2-methylpropane (CID 178135810) is N-[3-[[1-(3-amino-2,2-dimethylpropoxy)-2-methylpropan-2-yl]amino]-3-oxopropyl]-4-[[cyclohexyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]benzamide;2-methylpropane.
What is the SMILES notation for N-[3-[[1-(3-amino-2,2-dimethylpropoxy)-2-methylpropan-2-yl]amino]-3-oxopropyl]-4-[[cyclohexyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]benzamide;2-methylpropane?
The canonical SMILES for N-[3-[[1-(3-amino-2,2-dimethylpropoxy)-2-methylpropan-2-yl]amino]-3-oxopropyl]-4-[[cyclohexyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]benzamide;2-methylpropane is CC(C)(CN)COCC(C)(C)NC(=O)CCNC(=O)c1ccc(CN(C(=O)Nc2ccc(OC(F)(F)F)cc2)C2CCCCC2)cc1.CC(C)C.
What is the InChIKey of N-[3-[[1-(3-amino-2,2-dimethylpropoxy)-2-methylpropan-2-yl]amino]-3-oxopropyl]-4-[[cyclohexyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]benzamide;2-methylpropane?
The InChIKey is ORPHCZOJOMPSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48F3N5O5.C4H10/c1-32(2,21-38)22-46-23-33(3,4)41-29(43)18-19-39-30(44)25-12-10-24(11-13-25)20-42(27-8-6-5-7-9-27)31(45)40-26-14-16-28(17-15-26)47-34(35,36)37;1-4(2)3/h10-17,27H,5-9,18-23,38H2,1-4H3,(H,39,44)(H,40,45)(H,41,43);4H,1-3H3.
What are the key properties of N-[3-[[1-(3-amino-2,2-dimethylpropoxy)-2-methylpropan-2-yl]amino]-3-oxopropyl]-4-[[cyclohexyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]benzamide;2-methylpropane?
N-[3-[[1-(3-amino-2,2-dimethylpropoxy)-2-methylpropan-2-yl]amino]-3-oxopropyl]-4-[[cyclohexyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]benzamide;2-methylpropane has a molecular weight of 721.91 g/mol, XLogP of 7.63, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[1-(3-amino-2,2-dimethylpropoxy)-2-methylpropan-2-yl]amino]-3-oxopropyl]-4-[[cyclohexyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]benzamide;2-methylpropane is sourced from PubChem (CID 178135810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).