3-[[4-[[(4-tert-butylcyclohexyl)-[N-cyano-N'-(3,5-dichlorophenyl)carbamimidoyl]amino]methyl]benzoyl]amino]propanoic acid

C29H35Cl2N5O3 — CID 59122996

IUPAC3-[[4-[[(4-tert-butylcyclohexyl)-[N-cyano-N'-(3,5-dichlorophenyl)carbamimidoyl]amino]methyl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)C1CCC(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)/C(=N/c2cc(Cl)cc(Cl)c2)NC#N)CC1
InChIInChI=1S/C29H35Cl2N5O3/c1-29(2,3)21-8-10-25(11-9-21)36(28(34-18-32)35-24-15-22(30)14-23(31)16-24)17-19-4-6-20(7-5-19)27(39)33-13-12-26(37)38/h4-7,14-16,21,25H,8-13,17H2,1-3H3,(H,33,39)(H,34,35)(H,37,38)
InChIKeySPBXLCMFOCTLLF-UHFFFAOYSA-N
MW572.54 g/mol
LogP6.36
Rot. Bonds8

About 3-[[4-[[(4-tert-butylcyclohexyl)-[N-cyano-N'-(3,5-dichlorophenyl)carbamimidoyl]amino]methyl]benzoyl]amino]propanoic acid

3-[[4-[[(4-tert-butylcyclohexyl)-[N-cyano-N'-(3,5-dichlorophenyl)carbamimidoyl]amino]methyl]benzoyl]amino]propanoic acid (PubChem CID 59122996) has the molecular formula C29H35Cl2N5O3 and a molecular weight of 572.54 g/mol. Its IUPAC name is 3-[[4-[[(4-tert-butylcyclohexyl)-[N-cyano-N'-(3,5-dichlorophenyl)carbamimidoyl]amino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[(4-tert-butylcyclohexyl)-[N-cyano-N'-(3,5-dichlorophenyl)carbamimidoyl]amino]methyl]benzoyl]amino]propanoic acid
PubChem CID59122996
Molecular FormulaC29H35Cl2N5O3
Molecular Weight572.54 g/mol
Exact Mass571.21
IUPAC Name3-[[4-[[(4-tert-butylcyclohexyl)-[N-cyano-N'-(3,5-dichlorophenyl)carbamimidoyl]amino]methyl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)C1CCC(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)/C(=N/c2cc(Cl)cc(Cl)c2)NC#N)CC1
InChIInChI=1S/C29H35Cl2N5O3/c1-29(2,3)21-8-10-25(11-9-21)36(28(34-18-32)35-24-15-22(30)14-23(31)16-24)17-19-4-6-20(7-5-19)27(39)33-13-12-26(37)38/h4-7,14-16,21,25H,8-13,17H2,1-3H3,(H,33,39)(H,34,35)(H,37,38)
InChIKeySPBXLCMFOCTLLF-UHFFFAOYSA-N
XLogP6.36
TPSA117.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.54
LogP ≤ 56.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[[(4-tert-butylcyclohexyl)-[[4-(4-cyanophenyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
CID 23549606
3-[[4-[[(4-aminophenyl)carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid
CID 89175958
(2R)-3-[[4-[(N-[N-cyano-N'-(3,5-dichlorophenyl)carbamimidoyl]-4-cyclohexylanilino)methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 59123115
3-[[4-[[N-[N-cyano-N'-[3-methyl-5-(trifluoromethyl)phenyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid
CID 142253914
3-[[4-[[(4-tert-butylcyclohexyl)-(6-methyl-1H-benzimidazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid
CID 11352329
3-[[4-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-[4-(1-iodo-2-methylpropan-2-yl)cyclohexyl]amino]methyl]benzoyl]amino]propanoic acid
CID 154532665
ethyl 3-[[4-[[amino-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoate
CID 23550127
3-[[4-[[(3,5-dichlorophenyl)carbamoyl-(3,3,5-trimethylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid
CID 22502334
N-benzyl-4-tert-butyl-N-[(3,5-dichlorophenyl)methyl]cyclohexan-1-amine
CID 141030216
4-[[(4-tert-butylcyclohexyl)-[(3,5-dichlorophenyl)carbamoyl]amino]methyl]-N-(N-hydrazinylidenecarbamimidoyl)benzamide
CID 161046571
3-[[4-[3-(4-tert-butylcyclohexyl)-2-(2,4-dichlorophenyl)imino-1,3-oxazolidin-4-yl]benzoyl]amino]propanoic acid
CID 57453246
(2R)-3-[[4-[[(4-tert-butylcyclohexyl)-(5-chloro-1-benzothiophene-3-carbonyl)amino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 59062662

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(4-tert-butylcyclohexyl)-[N-cyano-N'-(3,5-dichlorophenyl)carbamimidoyl]amino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[(4-tert-butylcyclohexyl)-[N-cyano-N'-(3,5-dichlorophenyl)carbamimidoyl]amino]methyl]benzoyl]amino]propanoic acid (CID 59122996) is 3-[[4-[[(4-tert-butylcyclohexyl)-[N-cyano-N'-(3,5-dichlorophenyl)carbamimidoyl]amino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[(4-tert-butylcyclohexyl)-[N-cyano-N'-(3,5-dichlorophenyl)carbamimidoyl]amino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[(4-tert-butylcyclohexyl)-[N-cyano-N'-(3,5-dichlorophenyl)carbamimidoyl]amino]methyl]benzoyl]amino]propanoic acid is CC(C)(C)C1CCC(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)/C(=N/c2cc(Cl)cc(Cl)c2)NC#N)CC1.
What is the InChIKey of 3-[[4-[[(4-tert-butylcyclohexyl)-[N-cyano-N'-(3,5-dichlorophenyl)carbamimidoyl]amino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is SPBXLCMFOCTLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35Cl2N5O3/c1-29(2,3)21-8-10-25(11-9-21)36(28(34-18-32)35-24-15-22(30)14-23(31)16-24)17-19-4-6-20(7-5-19)27(39)33-13-12-26(37)38/h4-7,14-16,21,25H,8-13,17H2,1-3H3,(H,33,39)(H,34,35)(H,37,38).
What are the key properties of 3-[[4-[[(4-tert-butylcyclohexyl)-[N-cyano-N'-(3,5-dichlorophenyl)carbamimidoyl]amino]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[(4-tert-butylcyclohexyl)-[N-cyano-N'-(3,5-dichlorophenyl)carbamimidoyl]amino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 572.54 g/mol, XLogP of 6.36, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[(4-tert-butylcyclohexyl)-[N-cyano-N'-(3,5-dichlorophenyl)carbamimidoyl]amino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 59122996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).