1-[(Z)-5-amino-6-[2-amino-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1H-pyrrol-3-yl]hex-5-enyl]triazole-4-carboxylic acid

C21H31N7O4 — CID 144992946

IUPAC1-[(Z)-5-amino-6-[2-amino-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1H-pyrrol-3-yl]hex-5-enyl]triazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(c2cc(/C=C(\N)CCCCn3cc(C(=O)O)nn3)c(N)[nH]2)C1
InChIInChI=1S/C21H31N7O4/c1-21(2,3)32-20(31)27-10-14(11-27)16-9-13(18(23)24-16)8-15(22)6-4-5-7-28-12-17(19(29)30)25-26-28/h8-9,12,14,24H,4-7,10-11,22-23H2,1-3H3,(H,29,30)/b15-8-
InChIKeyCWJIHJNAZHBTPM-NVNXTCNLSA-N
MW445.52 g/mol
LogP2.39
Rot. Bonds8

About 1-[(Z)-5-amino-6-[2-amino-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1H-pyrrol-3-yl]hex-5-enyl]triazole-4-carboxylic acid

1-[(Z)-5-amino-6-[2-amino-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1H-pyrrol-3-yl]hex-5-enyl]triazole-4-carboxylic acid (PubChem CID 144992946) has the molecular formula C21H31N7O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is 1-[(Z)-5-amino-6-[2-amino-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1H-pyrrol-3-yl]hex-5-enyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(Z)-5-amino-6-[2-amino-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1H-pyrrol-3-yl]hex-5-enyl]triazole-4-carboxylic acid
PubChem CID144992946
Molecular FormulaC21H31N7O4
Molecular Weight445.52 g/mol
Exact Mass445.24
IUPAC Name1-[(Z)-5-amino-6-[2-amino-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1H-pyrrol-3-yl]hex-5-enyl]triazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(c2cc(/C=C(\N)CCCCn3cc(C(=O)O)nn3)c(N)[nH]2)C1
InChIInChI=1S/C21H31N7O4/c1-21(2,3)32-20(31)27-10-14(11-27)16-9-13(18(23)24-16)8-15(22)6-4-5-7-28-12-17(19(29)30)25-26-28/h8-9,12,14,24H,4-7,10-11,22-23H2,1-3H3,(H,29,30)/b15-8-
InChIKeyCWJIHJNAZHBTPM-NVNXTCNLSA-N
XLogP2.39
TPSA165.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[(Z)-5-amino-6-[2-amino-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1H-pyrrol-3-yl]hex-5-enyl]triazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 1-[(Z)-5-amino-6-(2-amino-5-cyclopropyl-1H-pyrrol-3-yl)hex-5-enyl]triazole-4-carboxylate
CID 144992948
1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 75260817
methyl 1-[(Z)-5-amino-6-(2-amino-1H-pyrrol-3-yl)hex-5-enyl]triazole-4-carboxylate
CID 144993098
tert-butyl (3R)-3-[(4-carbamoyltriazol-1-yl)methyl]pyrrolidine-1-carboxylate
CID 97184477
tert-butyl 3-[2-(aminomethyl)-1H-imidazol-5-yl]azetidine-1-carboxylate
CID 163403835
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]triazole-4-carboxylic acid
CID 25219694
tert-butyl 3-(3-iodo-1H-pyrazol-5-yl)azetidine-1-carboxylate
CID 90292754
1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl]triazole-4-carboxylic acid
CID 112586978
tert-butyl N-[4-(4-carbamoyltriazol-1-yl)butyl]carbamate
CID 171066572
tert-butyl 2-[2-(4-ethoxycarbonyltriazol-1-yl)ethyl]piperidine-1-carboxylate
CID 66523397
tert-butyl (2S)-2-[2-(4-ethoxycarbonyltriazol-1-yl)ethyl]piperidine-1-carboxylate
CID 95735558
tert-butyl (2R)-2-[2-(4-ethoxycarbonyltriazol-1-yl)ethyl]piperidine-1-carboxylate
CID 95735559

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-5-amino-6-[2-amino-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1H-pyrrol-3-yl]hex-5-enyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[(Z)-5-amino-6-[2-amino-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1H-pyrrol-3-yl]hex-5-enyl]triazole-4-carboxylic acid (CID 144992946) is 1-[(Z)-5-amino-6-[2-amino-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1H-pyrrol-3-yl]hex-5-enyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(Z)-5-amino-6-[2-amino-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1H-pyrrol-3-yl]hex-5-enyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[(Z)-5-amino-6-[2-amino-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1H-pyrrol-3-yl]hex-5-enyl]triazole-4-carboxylic acid is CC(C)(C)OC(=O)N1CC(c2cc(/C=C(\N)CCCCn3cc(C(=O)O)nn3)c(N)[nH]2)C1.
What is the InChIKey of 1-[(Z)-5-amino-6-[2-amino-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1H-pyrrol-3-yl]hex-5-enyl]triazole-4-carboxylic acid?
The InChIKey is CWJIHJNAZHBTPM-NVNXTCNLSA-N. The full InChI is InChI=1S/C21H31N7O4/c1-21(2,3)32-20(31)27-10-14(11-27)16-9-13(18(23)24-16)8-15(22)6-4-5-7-28-12-17(19(29)30)25-26-28/h8-9,12,14,24H,4-7,10-11,22-23H2,1-3H3,(H,29,30)/b15-8-.
What are the key properties of 1-[(Z)-5-amino-6-[2-amino-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1H-pyrrol-3-yl]hex-5-enyl]triazole-4-carboxylic acid?
1-[(Z)-5-amino-6-[2-amino-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1H-pyrrol-3-yl]hex-5-enyl]triazole-4-carboxylic acid has a molecular weight of 445.52 g/mol, XLogP of 2.39, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-5-amino-6-[2-amino-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1H-pyrrol-3-yl]hex-5-enyl]triazole-4-carboxylic acid is sourced from PubChem (CID 144992946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).