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

C21H31N7O2 — CID 129273556

IUPAC(2S)-2-[(1S)-2-[4-(1-carbamimidoylpiperidin-4-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexanoic acid
SMILES[H]/N=C(\N)N1CCC(c2ccc(C[C@H](c3nn[nH]n3)[C@H](CCCC)C(=O)O)cc2)CC1
InChIInChI=1S/C21H31N7O2/c1-2-3-4-17(20(29)30)18(19-24-26-27-25-19)13-14-5-7-15(8-6-14)16-9-11-28(12-10-16)21(22)23/h5-8,16-18H,2-4,9-13H2,1H3,(H3,22,23)(H,29,30)(H,24,25,26,27)/t17-,18-/m0/s1
InChIKeyRBXBVXONWWGDGB-ROUUACIJSA-N
MW413.53 g/mol
LogP2.49
Rot. Bonds9

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

(2S)-2-[(1S)-2-[4-(1-carbamimidoylpiperidin-4-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexanoic acid (PubChem CID 129273556) has the molecular formula C21H31N7O2 and a molecular weight of 413.53 g/mol. Its IUPAC name is (2S)-2-[(1S)-2-[4-(1-carbamimidoylpiperidin-4-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1S)-2-[4-(1-carbamimidoylpiperidin-4-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexanoic acid
PubChem CID129273556
Molecular FormulaC21H31N7O2
Molecular Weight413.53 g/mol
Exact Mass413.25
IUPAC Name(2S)-2-[(1S)-2-[4-(1-carbamimidoylpiperidin-4-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexanoic acid
SMILES[H]/N=C(\N)N1CCC(c2ccc(C[C@H](c3nn[nH]n3)[C@H](CCCC)C(=O)O)cc2)CC1
InChIInChI=1S/C21H31N7O2/c1-2-3-4-17(20(29)30)18(19-24-26-27-25-19)13-14-5-7-15(8-6-14)16-9-11-28(12-10-16)21(22)23/h5-8,16-18H,2-4,9-13H2,1H3,(H3,22,23)(H,29,30)(H,24,25,26,27)/t17-,18-/m0/s1
InChIKeyRBXBVXONWWGDGB-ROUUACIJSA-N
XLogP2.49
TPSA144.87 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 52.49
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

2-[(1S)-2-[4-(1-carbamimidoylpiperidin-4-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 129240303
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-[1-(2H-tetrazol-5-yl)-2-[4-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethyl]hexanoic acid
CID 123978381
2-[2-[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 123282195
2-[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]-5-piperidin-4-ylpentanoic acid
CID 118499972
4-(5-methyl-2-pyridinyl)piperidine-1-carboximidamide;2-(2H-tetrazol-5-ylmethyl)pentanoic acid
CID 144957587
2-[(1S)-2-(6-oxo-1H-pyridin-3-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499847
(2S)-2-[(1S)-2-[4-[1-(dimethylamino)propan-2-ylamino]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118506248
(2S)-2-[(1S)-2-(6-piperazin-1-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499854
2-[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]heptanedioic acid
CID 118499889

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-2-[4-(1-carbamimidoylpiperidin-4-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexanoic acid?
The IUPAC name of (2S)-2-[(1S)-2-[4-(1-carbamimidoylpiperidin-4-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexanoic acid (CID 129273556) is (2S)-2-[(1S)-2-[4-(1-carbamimidoylpiperidin-4-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexanoic acid.
What is the SMILES notation for (2S)-2-[(1S)-2-[4-(1-carbamimidoylpiperidin-4-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexanoic acid?
The canonical SMILES for (2S)-2-[(1S)-2-[4-(1-carbamimidoylpiperidin-4-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexanoic acid is [H]/N=C(\N)N1CCC(c2ccc(C[C@H](c3nn[nH]n3)[C@H](CCCC)C(=O)O)cc2)CC1.
What is the InChIKey of (2S)-2-[(1S)-2-[4-(1-carbamimidoylpiperidin-4-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexanoic acid?
The InChIKey is RBXBVXONWWGDGB-ROUUACIJSA-N. The full InChI is InChI=1S/C21H31N7O2/c1-2-3-4-17(20(29)30)18(19-24-26-27-25-19)13-14-5-7-15(8-6-14)16-9-11-28(12-10-16)21(22)23/h5-8,16-18H,2-4,9-13H2,1H3,(H3,22,23)(H,29,30)(H,24,25,26,27)/t17-,18-/m0/s1.
What are the key properties of (2S)-2-[(1S)-2-[4-(1-carbamimidoylpiperidin-4-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexanoic acid?
(2S)-2-[(1S)-2-[4-(1-carbamimidoylpiperidin-4-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexanoic acid has a molecular weight of 413.53 g/mol, XLogP of 2.49, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-2-[4-(1-carbamimidoylpiperidin-4-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexanoic acid is sourced from PubChem (CID 129273556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).