3-[4-[[1-(cyclopropanecarbonyl)piperidin-4-yl]-(2-methylpropyl)amino]-3-[[(Z)-[2,2,2-trifluoro-1-(methylideneamino)ethylidene]amino]sulfanylmethylamino]phenyl]butanoic acid

C27H38F3N5O3S — CID 142383569

IUPAC3-[4-[[1-(cyclopropanecarbonyl)piperidin-4-yl]-(2-methylpropyl)amino]-3-[[(Z)-[2,2,2-trifluoro-1-(methylideneamino)ethylidene]amino]sulfanylmethylamino]phenyl]butanoic acid
SMILESC=N/C(=N\SCNc1cc(C(C)CC(=O)O)ccc1N(CC(C)C)C1CCN(C(=O)C2CC2)CC1)C(F)(F)F
InChIInChI=1S/C27H38F3N5O3S/c1-17(2)15-35(21-9-11-34(12-10-21)25(38)19-5-6-19)23-8-7-20(18(3)13-24(36)37)14-22(23)32-16-39-33-26(31-4)27(28,29)30/h7-8,14,17-19,21,32H,4-6,9-13,15-16H2,1-3H3,(H,36,37)/b33-26-
InChIKeyLWKOPBHSLASDCO-MKFPQRGTSA-N
MW569.69 g/mol
LogP5.81
Rot. Bonds12

About 3-[4-[[1-(cyclopropanecarbonyl)piperidin-4-yl]-(2-methylpropyl)amino]-3-[[(Z)-[2,2,2-trifluoro-1-(methylideneamino)ethylidene]amino]sulfanylmethylamino]phenyl]butanoic acid

3-[4-[[1-(cyclopropanecarbonyl)piperidin-4-yl]-(2-methylpropyl)amino]-3-[[(Z)-[2,2,2-trifluoro-1-(methylideneamino)ethylidene]amino]sulfanylmethylamino]phenyl]butanoic acid (PubChem CID 142383569) has the molecular formula C27H38F3N5O3S and a molecular weight of 569.69 g/mol. Its IUPAC name is 3-[4-[[1-(cyclopropanecarbonyl)piperidin-4-yl]-(2-methylpropyl)amino]-3-[[(Z)-[2,2,2-trifluoro-1-(methylideneamino)ethylidene]amino]sulfanylmethylamino]phenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-[[1-(cyclopropanecarbonyl)piperidin-4-yl]-(2-methylpropyl)amino]-3-[[(Z)-[2,2,2-trifluoro-1-(methylideneamino)ethylidene]amino]sulfanylmethylamino]phenyl]butanoic acid
PubChem CID142383569
Molecular FormulaC27H38F3N5O3S
Molecular Weight569.69 g/mol
Exact Mass569.26
IUPAC Name3-[4-[[1-(cyclopropanecarbonyl)piperidin-4-yl]-(2-methylpropyl)amino]-3-[[(Z)-[2,2,2-trifluoro-1-(methylideneamino)ethylidene]amino]sulfanylmethylamino]phenyl]butanoic acid
SMILESC=N/C(=N\SCNc1cc(C(C)CC(=O)O)ccc1N(CC(C)C)C1CCN(C(=O)C2CC2)CC1)C(F)(F)F
InChIInChI=1S/C27H38F3N5O3S/c1-17(2)15-35(21-9-11-34(12-10-21)25(38)19-5-6-19)23-8-7-20(18(3)13-24(36)37)14-22(23)32-16-39-33-26(31-4)27(28,29)30/h7-8,14,17-19,21,32H,4-6,9-13,15-16H2,1-3H3,(H,36,37)/b33-26-
InChIKeyLWKOPBHSLASDCO-MKFPQRGTSA-N
XLogP5.81
TPSA97.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.69
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[4-[[1-(cyclopropanecarbonyl)piperidin-4-yl]-(2-methylpropyl)amino]-3-[[(Z)-[2,2,2-trifluoro-1-(methylideneamino)ethylidene]amino]sulfanylmethylamino]phenyl]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

2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[(Z)-[2,2,2-trifluoro-1-(methylideneamino)ethylidene]amino]sulfanylmethylamino]phenyl]benzoic acid
CID 135172240
3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[2-(trifluoromethyl)pyrimidin-5-yl]amino]phenyl]butanoic acid
CID 135153204
3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid
CID 135153574
3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]butanoic acid
CID 146472000
3-[3-(carbamothioylamino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid
CID 126722275
3-[4-[cyclohexyl(2-methylpropyl)amino]-3-(1,3-thiazol-2-ylmethylamino)phenyl]butanoic acid
CID 126722123
(3S)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid
CID 126722306
3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(1,1-dioxothian-4-yl)amino]phenyl]butanoic acid
CID 135171991
4-[4-(4-methoxy-4-oxobutan-2-yl)-N-(2-methylpropyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]piperidine-1-carboxylic acid
CID 135153061
(3R)-3-[3-amino-4-[[1-(3-methoxypropanoyl)piperidin-4-yl]-(2-methylpropyl)amino]phenyl]butanoic acid
CID 135153174
3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]butanoic acid
CID 122586657
methyl 4-[2-amino-4-(4-methoxy-4-oxobutan-2-yl)-N-(2-methylpropyl)anilino]piperidine-1-carboxylate
CID 135172196

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-(cyclopropanecarbonyl)piperidin-4-yl]-(2-methylpropyl)amino]-3-[[(Z)-[2,2,2-trifluoro-1-(methylideneamino)ethylidene]amino]sulfanylmethylamino]phenyl]butanoic acid?
The IUPAC name of 3-[4-[[1-(cyclopropanecarbonyl)piperidin-4-yl]-(2-methylpropyl)amino]-3-[[(Z)-[2,2,2-trifluoro-1-(methylideneamino)ethylidene]amino]sulfanylmethylamino]phenyl]butanoic acid (CID 142383569) is 3-[4-[[1-(cyclopropanecarbonyl)piperidin-4-yl]-(2-methylpropyl)amino]-3-[[(Z)-[2,2,2-trifluoro-1-(methylideneamino)ethylidene]amino]sulfanylmethylamino]phenyl]butanoic acid.
What is the SMILES notation for 3-[4-[[1-(cyclopropanecarbonyl)piperidin-4-yl]-(2-methylpropyl)amino]-3-[[(Z)-[2,2,2-trifluoro-1-(methylideneamino)ethylidene]amino]sulfanylmethylamino]phenyl]butanoic acid?
The canonical SMILES for 3-[4-[[1-(cyclopropanecarbonyl)piperidin-4-yl]-(2-methylpropyl)amino]-3-[[(Z)-[2,2,2-trifluoro-1-(methylideneamino)ethylidene]amino]sulfanylmethylamino]phenyl]butanoic acid is C=N/C(=N\SCNc1cc(C(C)CC(=O)O)ccc1N(CC(C)C)C1CCN(C(=O)C2CC2)CC1)C(F)(F)F.
What is the InChIKey of 3-[4-[[1-(cyclopropanecarbonyl)piperidin-4-yl]-(2-methylpropyl)amino]-3-[[(Z)-[2,2,2-trifluoro-1-(methylideneamino)ethylidene]amino]sulfanylmethylamino]phenyl]butanoic acid?
The InChIKey is LWKOPBHSLASDCO-MKFPQRGTSA-N. The full InChI is InChI=1S/C27H38F3N5O3S/c1-17(2)15-35(21-9-11-34(12-10-21)25(38)19-5-6-19)23-8-7-20(18(3)13-24(36)37)14-22(23)32-16-39-33-26(31-4)27(28,29)30/h7-8,14,17-19,21,32H,4-6,9-13,15-16H2,1-3H3,(H,36,37)/b33-26-.
What are the key properties of 3-[4-[[1-(cyclopropanecarbonyl)piperidin-4-yl]-(2-methylpropyl)amino]-3-[[(Z)-[2,2,2-trifluoro-1-(methylideneamino)ethylidene]amino]sulfanylmethylamino]phenyl]butanoic acid?
3-[4-[[1-(cyclopropanecarbonyl)piperidin-4-yl]-(2-methylpropyl)amino]-3-[[(Z)-[2,2,2-trifluoro-1-(methylideneamino)ethylidene]amino]sulfanylmethylamino]phenyl]butanoic acid has a molecular weight of 569.69 g/mol, XLogP of 5.81, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[1-(cyclopropanecarbonyl)piperidin-4-yl]-(2-methylpropyl)amino]-3-[[(Z)-[2,2,2-trifluoro-1-(methylideneamino)ethylidene]amino]sulfanylmethylamino]phenyl]butanoic acid is sourced from PubChem (CID 142383569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).