4-(3,4-difluorophenyl)-2-[[1-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl]triazole-4-carbonyl]amino]butanoic acid

C26H37F2N5O5 — CID 175454702

IUPAC4-(3,4-difluorophenyl)-2-[[1-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl]triazole-4-carbonyl]amino]butanoic acid
SMILESCC(C)(C)OC(=O)NCCCCCCCCn1cc(C(=O)NC(CCc2ccc(F)c(F)c2)C(=O)O)nn1
InChIInChI=1S/C26H37F2N5O5/c1-26(2,3)38-25(37)29-14-8-6-4-5-7-9-15-33-17-22(31-32-33)23(34)30-21(24(35)36)13-11-18-10-12-19(27)20(28)16-18/h10,12,16-17,21H,4-9,11,13-15H2,1-3H3,(H,29,37)(H,30,34)(H,35,36)
InChIKeyIVLWJNNPMPQJDY-UHFFFAOYSA-N
MW537.61 g/mol
LogP4.24
Rot. Bonds15

About 4-(3,4-difluorophenyl)-2-[[1-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl]triazole-4-carbonyl]amino]butanoic acid

4-(3,4-difluorophenyl)-2-[[1-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl]triazole-4-carbonyl]amino]butanoic acid (PubChem CID 175454702) has the molecular formula C26H37F2N5O5 and a molecular weight of 537.61 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)-2-[[1-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl]triazole-4-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-(3,4-difluorophenyl)-2-[[1-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl]triazole-4-carbonyl]amino]butanoic acid
PubChem CID175454702
Molecular FormulaC26H37F2N5O5
Molecular Weight537.61 g/mol
Exact Mass537.28
IUPAC Name4-(3,4-difluorophenyl)-2-[[1-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl]triazole-4-carbonyl]amino]butanoic acid
SMILESCC(C)(C)OC(=O)NCCCCCCCCn1cc(C(=O)NC(CCc2ccc(F)c(F)c2)C(=O)O)nn1
InChIInChI=1S/C26H37F2N5O5/c1-26(2,3)38-25(37)29-14-8-6-4-5-7-9-15-33-17-22(31-32-33)23(34)30-21(24(35)36)13-11-18-10-12-19(27)20(28)16-18/h10,12,16-17,21H,4-9,11,13-15H2,1-3H3,(H,29,37)(H,30,34)(H,35,36)
InChIKeyIVLWJNNPMPQJDY-UHFFFAOYSA-N
XLogP4.24
TPSA135.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.61
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-(3,4-difluorophenyl)-2-[[1-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl]triazole-4-carbonyl]amino]butanoic 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

tert-butyl N-[4-(4-carbamoyltriazol-1-yl)butyl]carbamate
CID 171066572
(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]hexanoic acid
CID 171408187
4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 156691168
tert-butyl N-[2-(4-carbamoyltriazol-1-yl)ethyl]carbamate
CID 126422556
(2S)-2-[[1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]hexanoic acid
CID 120615410
(2R)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 124678500
6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 58984404
(2R)-2-[(2,2-diphenylacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 57003628
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 141497187
(2S)-4-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 172894211
(2S)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 86666530
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-(trifluoromethyl)phenyl]butanoic acid
CID 91623690

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorophenyl)-2-[[1-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl]triazole-4-carbonyl]amino]butanoic acid?
The IUPAC name of 4-(3,4-difluorophenyl)-2-[[1-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl]triazole-4-carbonyl]amino]butanoic acid (CID 175454702) is 4-(3,4-difluorophenyl)-2-[[1-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl]triazole-4-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-(3,4-difluorophenyl)-2-[[1-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl]triazole-4-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-(3,4-difluorophenyl)-2-[[1-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl]triazole-4-carbonyl]amino]butanoic acid is CC(C)(C)OC(=O)NCCCCCCCCn1cc(C(=O)NC(CCc2ccc(F)c(F)c2)C(=O)O)nn1.
What is the InChIKey of 4-(3,4-difluorophenyl)-2-[[1-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl]triazole-4-carbonyl]amino]butanoic acid?
The InChIKey is IVLWJNNPMPQJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37F2N5O5/c1-26(2,3)38-25(37)29-14-8-6-4-5-7-9-15-33-17-22(31-32-33)23(34)30-21(24(35)36)13-11-18-10-12-19(27)20(28)16-18/h10,12,16-17,21H,4-9,11,13-15H2,1-3H3,(H,29,37)(H,30,34)(H,35,36).
What are the key properties of 4-(3,4-difluorophenyl)-2-[[1-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl]triazole-4-carbonyl]amino]butanoic acid?
4-(3,4-difluorophenyl)-2-[[1-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl]triazole-4-carbonyl]amino]butanoic acid has a molecular weight of 537.61 g/mol, XLogP of 4.24, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluorophenyl)-2-[[1-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl]triazole-4-carbonyl]amino]butanoic acid is sourced from PubChem (CID 175454702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).