(3R)-3-[3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]pentanoic acid

C25H37N5O3 — CID 135152989

IUPAC(3R)-3-[3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]pentanoic acid
SMILESCC[C@H](CC(=O)O)c1ccc(N(CC(C)C)C2CCOCC2)c(Nc2n[nH]c(C3CC3)n2)c1
InChIInChI=1S/C25H37N5O3/c1-4-17(14-23(31)32)19-7-8-22(30(15-16(2)3)20-9-11-33-12-10-20)21(13-19)26-25-27-24(28-29-25)18-5-6-18/h7-8,13,16-18,20H,4-6,9-12,14-15H2,1-3H3,(H,31,32)(H2,26,27,28,29)/t17-/m1/s1
InChIKeySNNPFBPNZORXRI-QGZVFWFLSA-N
MW455.60 g/mol
LogP5.04
Rot. Bonds11

About (3R)-3-[3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]pentanoic acid

(3R)-3-[3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]pentanoic acid (PubChem CID 135152989) has the molecular formula C25H37N5O3 and a molecular weight of 455.60 g/mol. Its IUPAC name is (3R)-3-[3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]pentanoic acid.

Molecular Properties

Compound Name(3R)-3-[3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]pentanoic acid
PubChem CID135152989
Molecular FormulaC25H37N5O3
Molecular Weight455.60 g/mol
Exact Mass455.29
IUPAC Name(3R)-3-[3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]pentanoic acid
SMILESCC[C@H](CC(=O)O)c1ccc(N(CC(C)C)C2CCOCC2)c(Nc2n[nH]c(C3CC3)n2)c1
InChIInChI=1S/C25H37N5O3/c1-4-17(14-23(31)32)19-7-8-22(30(15-16(2)3)20-9-11-33-12-10-20)21(13-19)26-25-27-24(28-29-25)18-5-6-18/h7-8,13,16-18,20H,4-6,9-12,14-15H2,1-3H3,(H,31,32)(H2,26,27,28,29)/t17-/m1/s1
InChIKeySNNPFBPNZORXRI-QGZVFWFLSA-N
XLogP5.04
TPSA103.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.60
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R)-3-[3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]pentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methylpyrimidin-5-yl)amino]phenyl]pentanoic acid
CID 122586861
3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]butanoic acid
CID 146472000
(3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoic acid
CID 122587093
(3S)-3-[4-[ethyl(oxan-4-yl)amino]-3-(4-ethylsulfonylanilino)phenyl]pentanoic acid
CID 122587043
(3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-(4-ethylsulfonylanilino)phenyl]pentanoic acid
CID 122586750
(3S)-3-[3-[[6-(dimethylamino)-3-pyridinyl]amino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid
CID 122586554
3-[4-[cyclohexyl(2-methylpropyl)amino]-3-(4-ethoxyanilino)phenyl]pentanoic acid
CID 122586992
3-[3-(4-chloro-2-fluoroanilino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pentanoic acid
CID 122587231
(3S)-3-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoic acid
CID 122586355
(3R)-3-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoic acid
CID 122587379
3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[2-(trifluoromethyl)pyrimidin-5-yl]amino]phenyl]butanoic acid
CID 135153204
(3R)-3-[3-[(2-carbamoylpyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid
CID 135172198

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]pentanoic acid?
The IUPAC name of (3R)-3-[3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]pentanoic acid (CID 135152989) is (3R)-3-[3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]pentanoic acid.
What is the SMILES notation for (3R)-3-[3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]pentanoic acid?
The canonical SMILES for (3R)-3-[3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]pentanoic acid is CC[C@H](CC(=O)O)c1ccc(N(CC(C)C)C2CCOCC2)c(Nc2n[nH]c(C3CC3)n2)c1.
What is the InChIKey of (3R)-3-[3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]pentanoic acid?
The InChIKey is SNNPFBPNZORXRI-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H37N5O3/c1-4-17(14-23(31)32)19-7-8-22(30(15-16(2)3)20-9-11-33-12-10-20)21(13-19)26-25-27-24(28-29-25)18-5-6-18/h7-8,13,16-18,20H,4-6,9-12,14-15H2,1-3H3,(H,31,32)(H2,26,27,28,29)/t17-/m1/s1.
What are the key properties of (3R)-3-[3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]pentanoic acid?
(3R)-3-[3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]pentanoic acid has a molecular weight of 455.60 g/mol, XLogP of 5.04, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]pentanoic acid is sourced from PubChem (CID 135152989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).