2-[(1S)-2-[4-(1-carbamimidoylpiperidin-4-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid

C20H29N7O2 — CID 129240303

IUPAC2-[(1S)-2-[4-(1-carbamimidoylpiperidin-4-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILES[H]/N=C(\N)N1CCC(c2ccc(C[C@H](c3nn[nH]n3)C(CCC)C(=O)O)cc2)CC1
InChIInChI=1S/C20H29N7O2/c1-2-3-16(19(28)29)17(18-23-25-26-24-18)12-13-4-6-14(7-5-13)15-8-10-27(11-9-15)20(21)22/h4-7,15-17H,2-3,8-12H2,1H3,(H3,21,22)(H,28,29)(H,23,24,25,26)/t16?,17-/m0/s1
InChIKeyRJSRAVCETDAZRG-DJNXLDHESA-N
MW399.50 g/mol
LogP2.10
Rot. Bonds8

About 2-[(1S)-2-[4-(1-carbamimidoylpiperidin-4-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid

2-[(1S)-2-[4-(1-carbamimidoylpiperidin-4-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (PubChem CID 129240303) has the molecular formula C20H29N7O2 and a molecular weight of 399.50 g/mol. Its IUPAC name is 2-[(1S)-2-[4-(1-carbamimidoylpiperidin-4-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.

Molecular Properties

Compound Name2-[(1S)-2-[4-(1-carbamimidoylpiperidin-4-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
PubChem CID129240303
Molecular FormulaC20H29N7O2
Molecular Weight399.50 g/mol
Exact Mass399.24
IUPAC Name2-[(1S)-2-[4-(1-carbamimidoylpiperidin-4-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILES[H]/N=C(\N)N1CCC(c2ccc(C[C@H](c3nn[nH]n3)C(CCC)C(=O)O)cc2)CC1
InChIInChI=1S/C20H29N7O2/c1-2-3-16(19(28)29)17(18-23-25-26-24-18)12-13-4-6-14(7-5-13)15-8-10-27(11-9-15)20(21)22/h4-7,15-17H,2-3,8-12H2,1H3,(H3,21,22)(H,28,29)(H,23,24,25,26)/t16?,17-/m0/s1
InChIKeyRJSRAVCETDAZRG-DJNXLDHESA-N
XLogP2.10
TPSA144.87 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(1S)-2-[4-(1-carbamimidoylpiperidin-4-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexanoic acid
CID 129273556
4-[3-carboxy-2-(2H-tetrazol-5-yl)hexyl]benzoic acid
CID 123953729
2-[2-[6-(1-methanimidoylpiperidin-4-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 123908853
(2R)-2-[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499935
2-[2-[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 123282195
(2S)-2-[(1S)-2-[6-(1,1-dimethylpiperidin-1-ium-4-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499829
2-[(1S)-2-(6-oxo-1H-pyridin-3-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499847
(2S)-2-[(1S)-2-[4-(2-aminoethylcarbamoyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118506636
(2S)-2-[(1S)-2-[4-[1-(dimethylamino)propan-2-ylamino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118506248
2-[2-[6-(1,1-dimethylpiperidin-1-ium-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 123968755
(2S)-2-[(1S)-2-(2-methylsulfanylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499850
4-(5-methyl-2-pyridinyl)piperidine-1-carboximidamide;2-(2H-tetrazol-5-ylmethyl)pentanoic acid
CID 144957587

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-[4-(1-carbamimidoylpiperidin-4-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The IUPAC name of 2-[(1S)-2-[4-(1-carbamimidoylpiperidin-4-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (CID 129240303) is 2-[(1S)-2-[4-(1-carbamimidoylpiperidin-4-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.
What is the SMILES notation for 2-[(1S)-2-[4-(1-carbamimidoylpiperidin-4-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The canonical SMILES for 2-[(1S)-2-[4-(1-carbamimidoylpiperidin-4-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is [H]/N=C(\N)N1CCC(c2ccc(C[C@H](c3nn[nH]n3)C(CCC)C(=O)O)cc2)CC1.
What is the InChIKey of 2-[(1S)-2-[4-(1-carbamimidoylpiperidin-4-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The InChIKey is RJSRAVCETDAZRG-DJNXLDHESA-N. The full InChI is InChI=1S/C20H29N7O2/c1-2-3-16(19(28)29)17(18-23-25-26-24-18)12-13-4-6-14(7-5-13)15-8-10-27(11-9-15)20(21)22/h4-7,15-17H,2-3,8-12H2,1H3,(H3,21,22)(H,28,29)(H,23,24,25,26)/t16?,17-/m0/s1.
What are the key properties of 2-[(1S)-2-[4-(1-carbamimidoylpiperidin-4-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
2-[(1S)-2-[4-(1-carbamimidoylpiperidin-4-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid has a molecular weight of 399.50 g/mol, XLogP of 2.10, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-[4-(1-carbamimidoylpiperidin-4-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is sourced from PubChem (CID 129240303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).