3-[[4-[[[1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-cyclohexylmethyl]amino]benzoyl]-methylamino]propanoic acid

C28H33ClN4O3 — CID 66777712

IUPAC3-[[4-[[[1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-cyclohexylmethyl]amino]benzoyl]-methylamino]propanoic acid
SMILESCc1nn(-c2cccc(Cl)c2)cc1C(Nc1ccc(C(=O)N(C)CCC(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C28H33ClN4O3/c1-19-25(18-33(31-19)24-10-6-9-22(29)17-24)27(20-7-4-3-5-8-20)30-23-13-11-21(12-14-23)28(36)32(2)16-15-26(34)35/h6,9-14,17-18,20,27,30H,3-5,7-8,15-16H2,1-2H3,(H,34,35)
InChIKeyYNGDSWVVVSFIOU-UHFFFAOYSA-N
MW509.05 g/mol
LogP6.11
Rot. Bonds9

About 3-[[4-[[[1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-cyclohexylmethyl]amino]benzoyl]-methylamino]propanoic acid

3-[[4-[[[1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-cyclohexylmethyl]amino]benzoyl]-methylamino]propanoic acid (PubChem CID 66777712) has the molecular formula C28H33ClN4O3 and a molecular weight of 509.05 g/mol. Its IUPAC name is 3-[[4-[[[1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-cyclohexylmethyl]amino]benzoyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[[1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-cyclohexylmethyl]amino]benzoyl]-methylamino]propanoic acid
PubChem CID66777712
Molecular FormulaC28H33ClN4O3
Molecular Weight509.05 g/mol
Exact Mass508.22
IUPAC Name3-[[4-[[[1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-cyclohexylmethyl]amino]benzoyl]-methylamino]propanoic acid
SMILESCc1nn(-c2cccc(Cl)c2)cc1C(Nc1ccc(C(=O)N(C)CCC(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C28H33ClN4O3/c1-19-25(18-33(31-19)24-10-6-9-22(29)17-24)27(20-7-4-3-5-8-20)30-23-13-11-21(12-14-23)28(36)32(2)16-15-26(34)35/h6,9-14,17-18,20,27,30H,3-5,7-8,15-16H2,1-2H3,(H,34,35)
InChIKeyYNGDSWVVVSFIOU-UHFFFAOYSA-N
XLogP6.11
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.05
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[[1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-cyclohexylmethyl]amino]benzoyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[4-[[[1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-cyclohexylmethyl]amino]benzoyl]-methylamino]propanoic acid (CID 66777712) is 3-[[4-[[[1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-cyclohexylmethyl]amino]benzoyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[[[1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-cyclohexylmethyl]amino]benzoyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[4-[[[1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-cyclohexylmethyl]amino]benzoyl]-methylamino]propanoic acid is Cc1nn(-c2cccc(Cl)c2)cc1C(Nc1ccc(C(=O)N(C)CCC(=O)O)cc1)C1CCCCC1.
What is the InChIKey of 3-[[4-[[[1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-cyclohexylmethyl]amino]benzoyl]-methylamino]propanoic acid?
The InChIKey is YNGDSWVVVSFIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN4O3/c1-19-25(18-33(31-19)24-10-6-9-22(29)17-24)27(20-7-4-3-5-8-20)30-23-13-11-21(12-14-23)28(36)32(2)16-15-26(34)35/h6,9-14,17-18,20,27,30H,3-5,7-8,15-16H2,1-2H3,(H,34,35).
What are the key properties of 3-[[4-[[[1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-cyclohexylmethyl]amino]benzoyl]-methylamino]propanoic acid?
3-[[4-[[[1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-cyclohexylmethyl]amino]benzoyl]-methylamino]propanoic acid has a molecular weight of 509.05 g/mol, XLogP of 6.11, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[[1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-cyclohexylmethyl]amino]benzoyl]-methylamino]propanoic acid is sourced from PubChem (CID 66777712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).