3-[(3R)-3-[[3-[[[(2R)-2-[(3,5-dichloro-2-pyridinyl)oxy]butanoyl]amino]methyl]phenyl]carbamoylamino]piperidin-1-yl]propanoic acid

C25H31Cl2N5O5 — CID 170612650

IUPAC3-[(3R)-3-[[3-[[[(2R)-2-[(3,5-dichloro-2-pyridinyl)oxy]butanoyl]amino]methyl]phenyl]carbamoylamino]piperidin-1-yl]propanoic acid
SMILESCC[C@@H](Oc1ncc(Cl)cc1Cl)C(=O)NCc1cccc(NC(=O)N[C@@H]2CCCN(CCC(=O)O)C2)c1
InChIInChI=1S/C25H31Cl2N5O5/c1-2-21(37-24-20(27)12-17(26)14-29-24)23(35)28-13-16-5-3-6-18(11-16)30-25(36)31-19-7-4-9-32(15-19)10-8-22(33)34/h3,5-6,11-12,14,19,21H,2,4,7-10,13,15H2,1H3,(H,28,35)(H,33,34)(H2,30,31,36)/t19-,21-/m1/s1
InChIKeyTVOMHAYJRGEWNU-TZIWHRDSSA-N
MW552.46 g/mol
LogP3.92
Rot. Bonds11

About 3-[(3R)-3-[[3-[[[(2R)-2-[(3,5-dichloro-2-pyridinyl)oxy]butanoyl]amino]methyl]phenyl]carbamoylamino]piperidin-1-yl]propanoic acid

3-[(3R)-3-[[3-[[[(2R)-2-[(3,5-dichloro-2-pyridinyl)oxy]butanoyl]amino]methyl]phenyl]carbamoylamino]piperidin-1-yl]propanoic acid (PubChem CID 170612650) has the molecular formula C25H31Cl2N5O5 and a molecular weight of 552.46 g/mol. Its IUPAC name is 3-[(3R)-3-[[3-[[[(2R)-2-[(3,5-dichloro-2-pyridinyl)oxy]butanoyl]amino]methyl]phenyl]carbamoylamino]piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R)-3-[[3-[[[(2R)-2-[(3,5-dichloro-2-pyridinyl)oxy]butanoyl]amino]methyl]phenyl]carbamoylamino]piperidin-1-yl]propanoic acid
PubChem CID170612650
Molecular FormulaC25H31Cl2N5O5
Molecular Weight552.46 g/mol
Exact Mass551.17
IUPAC Name3-[(3R)-3-[[3-[[[(2R)-2-[(3,5-dichloro-2-pyridinyl)oxy]butanoyl]amino]methyl]phenyl]carbamoylamino]piperidin-1-yl]propanoic acid
SMILESCC[C@@H](Oc1ncc(Cl)cc1Cl)C(=O)NCc1cccc(NC(=O)N[C@@H]2CCCN(CCC(=O)O)C2)c1
InChIInChI=1S/C25H31Cl2N5O5/c1-2-21(37-24-20(27)12-17(26)14-29-24)23(35)28-13-16-5-3-6-18(11-16)30-25(36)31-19-7-4-9-32(15-19)10-8-22(33)34/h3,5-6,11-12,14,19,21H,2,4,7-10,13,15H2,1H3,(H,28,35)(H,33,34)(H2,30,31,36)/t19-,21-/m1/s1
InChIKeyTVOMHAYJRGEWNU-TZIWHRDSSA-N
XLogP3.92
TPSA132.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.46
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[(3R)-3-[[3-[[[(2R)-2-[(3,5-dichloro-2-pyridinyl)oxy]butanoyl]amino]methyl]phenyl]carbamoylamino]piperidin-1-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[[3-[[[(2R)-2-[(3,5-dichloro-2-pyridinyl)oxy]butanoyl]amino]methyl]phenyl]carbamoylamino]piperidin-1-yl]propanoic acid?
The IUPAC name of 3-[(3R)-3-[[3-[[[(2R)-2-[(3,5-dichloro-2-pyridinyl)oxy]butanoyl]amino]methyl]phenyl]carbamoylamino]piperidin-1-yl]propanoic acid (CID 170612650) is 3-[(3R)-3-[[3-[[[(2R)-2-[(3,5-dichloro-2-pyridinyl)oxy]butanoyl]amino]methyl]phenyl]carbamoylamino]piperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[(3R)-3-[[3-[[[(2R)-2-[(3,5-dichloro-2-pyridinyl)oxy]butanoyl]amino]methyl]phenyl]carbamoylamino]piperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[(3R)-3-[[3-[[[(2R)-2-[(3,5-dichloro-2-pyridinyl)oxy]butanoyl]amino]methyl]phenyl]carbamoylamino]piperidin-1-yl]propanoic acid is CC[C@@H](Oc1ncc(Cl)cc1Cl)C(=O)NCc1cccc(NC(=O)N[C@@H]2CCCN(CCC(=O)O)C2)c1.
What is the InChIKey of 3-[(3R)-3-[[3-[[[(2R)-2-[(3,5-dichloro-2-pyridinyl)oxy]butanoyl]amino]methyl]phenyl]carbamoylamino]piperidin-1-yl]propanoic acid?
The InChIKey is TVOMHAYJRGEWNU-TZIWHRDSSA-N. The full InChI is InChI=1S/C25H31Cl2N5O5/c1-2-21(37-24-20(27)12-17(26)14-29-24)23(35)28-13-16-5-3-6-18(11-16)30-25(36)31-19-7-4-9-32(15-19)10-8-22(33)34/h3,5-6,11-12,14,19,21H,2,4,7-10,13,15H2,1H3,(H,28,35)(H,33,34)(H2,30,31,36)/t19-,21-/m1/s1.
What are the key properties of 3-[(3R)-3-[[3-[[[(2R)-2-[(3,5-dichloro-2-pyridinyl)oxy]butanoyl]amino]methyl]phenyl]carbamoylamino]piperidin-1-yl]propanoic acid?
3-[(3R)-3-[[3-[[[(2R)-2-[(3,5-dichloro-2-pyridinyl)oxy]butanoyl]amino]methyl]phenyl]carbamoylamino]piperidin-1-yl]propanoic acid has a molecular weight of 552.46 g/mol, XLogP of 3.92, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-[[3-[[[(2R)-2-[(3,5-dichloro-2-pyridinyl)oxy]butanoyl]amino]methyl]phenyl]carbamoylamino]piperidin-1-yl]propanoic acid is sourced from PubChem (CID 170612650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).