3-[[1-(cyclopentylmethyl)triazol-4-yl]methyl]-1-[4-(cyclopropanecarbonylamino)butanoyl]piperidine-3-carboxylic acid

C23H35N5O4 — CID 166326094

IUPAC3-[[1-(cyclopentylmethyl)triazol-4-yl]methyl]-1-[4-(cyclopropanecarbonylamino)butanoyl]piperidine-3-carboxylic acid
SMILESO=C(NCCCC(=O)N1CCCC(Cc2cn(CC3CCCC3)nn2)(C(=O)O)C1)C1CC1
InChIInChI=1S/C23H35N5O4/c29-20(7-3-11-24-21(30)18-8-9-18)27-12-4-10-23(16-27,22(31)32)13-19-15-28(26-25-19)14-17-5-1-2-6-17/h15,17-18H,1-14,16H2,(H,24,30)(H,31,32)
InChIKeyYGPDKDRUTZDAJT-UHFFFAOYSA-N
MW445.56 g/mol
LogP2.01
Rot. Bonds10

About 3-[[1-(cyclopentylmethyl)triazol-4-yl]methyl]-1-[4-(cyclopropanecarbonylamino)butanoyl]piperidine-3-carboxylic acid

3-[[1-(cyclopentylmethyl)triazol-4-yl]methyl]-1-[4-(cyclopropanecarbonylamino)butanoyl]piperidine-3-carboxylic acid (PubChem CID 166326094) has the molecular formula C23H35N5O4 and a molecular weight of 445.56 g/mol. Its IUPAC name is 3-[[1-(cyclopentylmethyl)triazol-4-yl]methyl]-1-[4-(cyclopropanecarbonylamino)butanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-[[1-(cyclopentylmethyl)triazol-4-yl]methyl]-1-[4-(cyclopropanecarbonylamino)butanoyl]piperidine-3-carboxylic acid
PubChem CID166326094
Molecular FormulaC23H35N5O4
Molecular Weight445.56 g/mol
Exact Mass445.27
IUPAC Name3-[[1-(cyclopentylmethyl)triazol-4-yl]methyl]-1-[4-(cyclopropanecarbonylamino)butanoyl]piperidine-3-carboxylic acid
SMILESO=C(NCCCC(=O)N1CCCC(Cc2cn(CC3CCCC3)nn2)(C(=O)O)C1)C1CC1
InChIInChI=1S/C23H35N5O4/c29-20(7-3-11-24-21(30)18-8-9-18)27-12-4-10-23(16-27,22(31)32)13-19-15-28(26-25-19)14-17-5-1-2-6-17/h15,17-18H,1-14,16H2,(H,24,30)(H,31,32)
InChIKeyYGPDKDRUTZDAJT-UHFFFAOYSA-N
XLogP2.01
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(cyclopentylmethyl)triazol-4-yl]methyl]-1-[4-(cyclopropanecarbonylamino)butanoyl]piperidine-3-carboxylic acid?
The IUPAC name of 3-[[1-(cyclopentylmethyl)triazol-4-yl]methyl]-1-[4-(cyclopropanecarbonylamino)butanoyl]piperidine-3-carboxylic acid (CID 166326094) is 3-[[1-(cyclopentylmethyl)triazol-4-yl]methyl]-1-[4-(cyclopropanecarbonylamino)butanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 3-[[1-(cyclopentylmethyl)triazol-4-yl]methyl]-1-[4-(cyclopropanecarbonylamino)butanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 3-[[1-(cyclopentylmethyl)triazol-4-yl]methyl]-1-[4-(cyclopropanecarbonylamino)butanoyl]piperidine-3-carboxylic acid is O=C(NCCCC(=O)N1CCCC(Cc2cn(CC3CCCC3)nn2)(C(=O)O)C1)C1CC1.
What is the InChIKey of 3-[[1-(cyclopentylmethyl)triazol-4-yl]methyl]-1-[4-(cyclopropanecarbonylamino)butanoyl]piperidine-3-carboxylic acid?
The InChIKey is YGPDKDRUTZDAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O4/c29-20(7-3-11-24-21(30)18-8-9-18)27-12-4-10-23(16-27,22(31)32)13-19-15-28(26-25-19)14-17-5-1-2-6-17/h15,17-18H,1-14,16H2,(H,24,30)(H,31,32).
What are the key properties of 3-[[1-(cyclopentylmethyl)triazol-4-yl]methyl]-1-[4-(cyclopropanecarbonylamino)butanoyl]piperidine-3-carboxylic acid?
3-[[1-(cyclopentylmethyl)triazol-4-yl]methyl]-1-[4-(cyclopropanecarbonylamino)butanoyl]piperidine-3-carboxylic acid has a molecular weight of 445.56 g/mol, XLogP of 2.01, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(cyclopentylmethyl)triazol-4-yl]methyl]-1-[4-(cyclopropanecarbonylamino)butanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 166326094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).