5-[methyl-[3-[4-[(2-phenylanilino)carbamoyloxy]piperidin-1-yl]prop-1-enyl]amino]pentanoic acid

C27H36N4O4 — CID 151474119

IUPAC5-[methyl-[3-[4-[(2-phenylanilino)carbamoyloxy]piperidin-1-yl]prop-1-enyl]amino]pentanoic acid
SMILESCN(C=CCN1CCC(OC(=O)NNc2ccccc2-c2ccccc2)CC1)CCCCC(=O)O
InChIInChI=1S/C27H36N4O4/c1-30(17-8-7-14-26(32)33)18-9-19-31-20-15-23(16-21-31)35-27(34)29-28-25-13-6-5-12-24(25)22-10-3-2-4-11-22/h2-6,9-13,18,23,28H,7-8,14-17,19-21H2,1H3,(H,29,34)(H,32,33)
InChIKeyPLBVPEYOWDDOHW-UHFFFAOYSA-N
MW480.61 g/mol
LogP4.57
Rot. Bonds12

About 5-[methyl-[3-[4-[(2-phenylanilino)carbamoyloxy]piperidin-1-yl]prop-1-enyl]amino]pentanoic acid

5-[methyl-[3-[4-[(2-phenylanilino)carbamoyloxy]piperidin-1-yl]prop-1-enyl]amino]pentanoic acid (PubChem CID 151474119) has the molecular formula C27H36N4O4 and a molecular weight of 480.61 g/mol. Its IUPAC name is 5-[methyl-[3-[4-[(2-phenylanilino)carbamoyloxy]piperidin-1-yl]prop-1-enyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-[methyl-[3-[4-[(2-phenylanilino)carbamoyloxy]piperidin-1-yl]prop-1-enyl]amino]pentanoic acid
PubChem CID151474119
Molecular FormulaC27H36N4O4
Molecular Weight480.61 g/mol
Exact Mass480.27
IUPAC Name5-[methyl-[3-[4-[(2-phenylanilino)carbamoyloxy]piperidin-1-yl]prop-1-enyl]amino]pentanoic acid
SMILESCN(C=CCN1CCC(OC(=O)NNc2ccccc2-c2ccccc2)CC1)CCCCC(=O)O
InChIInChI=1S/C27H36N4O4/c1-30(17-8-7-14-26(32)33)18-9-19-31-20-15-23(16-21-31)35-27(34)29-28-25-13-6-5-12-24(25)22-10-3-2-4-11-22/h2-6,9-13,18,23,28H,7-8,14-17,19-21H2,1H3,(H,29,34)(H,32,33)
InChIKeyPLBVPEYOWDDOHW-UHFFFAOYSA-N
XLogP4.57
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[methyl-[3-[4-[(2-phenylanilino)carbamoyloxy]piperidin-1-yl]prop-1-enyl]amino]pentanoic acid?
The IUPAC name of 5-[methyl-[3-[4-[(2-phenylanilino)carbamoyloxy]piperidin-1-yl]prop-1-enyl]amino]pentanoic acid (CID 151474119) is 5-[methyl-[3-[4-[(2-phenylanilino)carbamoyloxy]piperidin-1-yl]prop-1-enyl]amino]pentanoic acid.
What is the SMILES notation for 5-[methyl-[3-[4-[(2-phenylanilino)carbamoyloxy]piperidin-1-yl]prop-1-enyl]amino]pentanoic acid?
The canonical SMILES for 5-[methyl-[3-[4-[(2-phenylanilino)carbamoyloxy]piperidin-1-yl]prop-1-enyl]amino]pentanoic acid is CN(C=CCN1CCC(OC(=O)NNc2ccccc2-c2ccccc2)CC1)CCCCC(=O)O.
What is the InChIKey of 5-[methyl-[3-[4-[(2-phenylanilino)carbamoyloxy]piperidin-1-yl]prop-1-enyl]amino]pentanoic acid?
The InChIKey is PLBVPEYOWDDOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O4/c1-30(17-8-7-14-26(32)33)18-9-19-31-20-15-23(16-21-31)35-27(34)29-28-25-13-6-5-12-24(25)22-10-3-2-4-11-22/h2-6,9-13,18,23,28H,7-8,14-17,19-21H2,1H3,(H,29,34)(H,32,33).
What are the key properties of 5-[methyl-[3-[4-[(2-phenylanilino)carbamoyloxy]piperidin-1-yl]prop-1-enyl]amino]pentanoic acid?
5-[methyl-[3-[4-[(2-phenylanilino)carbamoyloxy]piperidin-1-yl]prop-1-enyl]amino]pentanoic acid has a molecular weight of 480.61 g/mol, XLogP of 4.57, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methyl-[3-[4-[(2-phenylanilino)carbamoyloxy]piperidin-1-yl]prop-1-enyl]amino]pentanoic acid is sourced from PubChem (CID 151474119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).