1-[3-[[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]-4-[(2-phenylacetyl)amino]phenyl]piperidine-4-carboxylic acid

C32H43N3O5 — CID 70039155

IUPAC1-[3-[[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]-4-[(2-phenylacetyl)amino]phenyl]piperidine-4-carboxylic acid
SMILESCC1CCC(C(C)C)C(OCC(=O)Nc2cc(N3CCC(C(=O)O)CC3)ccc2NC(=O)Cc2ccccc2)C1
InChIInChI=1S/C32H43N3O5/c1-21(2)26-11-9-22(3)17-29(26)40-20-31(37)34-28-19-25(35-15-13-24(14-16-35)32(38)39)10-12-27(28)33-30(36)18-23-7-5-4-6-8-23/h4-8,10,12,19,21-22,24,26,29H,9,11,13-18,20H2,1-3H3,(H,33,36)(H,34,37)(H,38,39)
InChIKeyKUSPVBMYZFUGDZ-UHFFFAOYSA-N
MW549.71 g/mol
LogP5.58
Rot. Bonds10

About 1-[3-[[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]-4-[(2-phenylacetyl)amino]phenyl]piperidine-4-carboxylic acid

1-[3-[[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]-4-[(2-phenylacetyl)amino]phenyl]piperidine-4-carboxylic acid (PubChem CID 70039155) has the molecular formula C32H43N3O5 and a molecular weight of 549.71 g/mol. Its IUPAC name is 1-[3-[[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]-4-[(2-phenylacetyl)amino]phenyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]-4-[(2-phenylacetyl)amino]phenyl]piperidine-4-carboxylic acid
PubChem CID70039155
Molecular FormulaC32H43N3O5
Molecular Weight549.71 g/mol
Exact Mass549.32
IUPAC Name1-[3-[[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]-4-[(2-phenylacetyl)amino]phenyl]piperidine-4-carboxylic acid
SMILESCC1CCC(C(C)C)C(OCC(=O)Nc2cc(N3CCC(C(=O)O)CC3)ccc2NC(=O)Cc2ccccc2)C1
InChIInChI=1S/C32H43N3O5/c1-21(2)26-11-9-22(3)17-29(26)40-20-31(37)34-28-19-25(35-15-13-24(14-16-35)32(38)39)10-12-27(28)33-30(36)18-23-7-5-4-6-8-23/h4-8,10,12,19,21-22,24,26,29H,9,11,13-18,20H2,1-3H3,(H,33,36)(H,34,37)(H,38,39)
InChIKeyKUSPVBMYZFUGDZ-UHFFFAOYSA-N
XLogP5.58
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.71
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[3-[[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]-4-[(2-phenylacetyl)amino]phenyl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-N-(4-morpholin-4-ylphenyl)acetamide
CID 41013188
2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-N-(1-phenylethylsulfonyl)acetamide
CID 167875838
N-ethyl-2-[[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]benzamide
CID 166206981
N-(4,5-dimethoxy-2-methylphenyl)-2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetamide
CID 124743972
2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1-phenylethanone
CID 43798246
1-[4-(3-methylphenyl)piperazin-1-yl]-2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanone
CID 129376940
N-[2-(benzylsulfonylamino)ethyl]-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetamide
CID 47029916
N-[3-[[[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]amino]methyl]phenyl]cyclopropanecarboxamide
CID 51672103
benzyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]prop-2-enoate
CID 11255989
3-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]benzoic acid
CID 43099520
N-methyl-4-[[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]amino]benzamide
CID 51671329
1-(2-chlorophenyl)-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyethanone
CID 43798255

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]-4-[(2-phenylacetyl)amino]phenyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-[[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]-4-[(2-phenylacetyl)amino]phenyl]piperidine-4-carboxylic acid (CID 70039155) is 1-[3-[[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]-4-[(2-phenylacetyl)amino]phenyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-[[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]-4-[(2-phenylacetyl)amino]phenyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-[[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]-4-[(2-phenylacetyl)amino]phenyl]piperidine-4-carboxylic acid is CC1CCC(C(C)C)C(OCC(=O)Nc2cc(N3CCC(C(=O)O)CC3)ccc2NC(=O)Cc2ccccc2)C1.
What is the InChIKey of 1-[3-[[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]-4-[(2-phenylacetyl)amino]phenyl]piperidine-4-carboxylic acid?
The InChIKey is KUSPVBMYZFUGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N3O5/c1-21(2)26-11-9-22(3)17-29(26)40-20-31(37)34-28-19-25(35-15-13-24(14-16-35)32(38)39)10-12-27(28)33-30(36)18-23-7-5-4-6-8-23/h4-8,10,12,19,21-22,24,26,29H,9,11,13-18,20H2,1-3H3,(H,33,36)(H,34,37)(H,38,39).
What are the key properties of 1-[3-[[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]-4-[(2-phenylacetyl)amino]phenyl]piperidine-4-carboxylic acid?
1-[3-[[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]-4-[(2-phenylacetyl)amino]phenyl]piperidine-4-carboxylic acid has a molecular weight of 549.71 g/mol, XLogP of 5.58, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]-4-[(2-phenylacetyl)amino]phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 70039155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).