4-[4-[(2R)-2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]benzoic acid

C28H31ClN2O5 — CID 87673695

IUPAC4-[4-[(2R)-2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]benzoic acid
SMILESC[C@H](Cc1ccc(-c2ccc(C(=O)O)cc2)cc1)N(C[C@H](O)c1ccc(Cl)nc1)C(=O)OC(C)(C)C
InChIInChI=1S/C28H31ClN2O5/c1-18(15-19-5-7-20(8-6-19)21-9-11-22(12-10-21)26(33)34)31(27(35)36-28(2,3)4)17-24(32)23-13-14-25(29)30-16-23/h5-14,16,18,24,32H,15,17H2,1-4H3,(H,33,34)/t18-,24+/m1/s1
InChIKeyZZZLZDZQNIOBRN-KOSHJBKYSA-N
MW511.02 g/mol
LogP6.00
Rot. Bonds8

About 4-[4-[(2R)-2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]benzoic acid

4-[4-[(2R)-2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]benzoic acid (PubChem CID 87673695) has the molecular formula C28H31ClN2O5 and a molecular weight of 511.02 g/mol. Its IUPAC name is 4-[4-[(2R)-2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(2R)-2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]benzoic acid
PubChem CID87673695
Molecular FormulaC28H31ClN2O5
Molecular Weight511.02 g/mol
Exact Mass510.19
IUPAC Name4-[4-[(2R)-2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]benzoic acid
SMILESC[C@H](Cc1ccc(-c2ccc(C(=O)O)cc2)cc1)N(C[C@H](O)c1ccc(Cl)nc1)C(=O)OC(C)(C)C
InChIInChI=1S/C28H31ClN2O5/c1-18(15-19-5-7-20(8-6-19)21-9-11-22(12-10-21)26(33)34)31(27(35)36-28(2,3)4)17-24(32)23-13-14-25(29)30-16-23/h5-14,16,18,24,32H,15,17H2,1-4H3,(H,33,34)/t18-,24+/m1/s1
InChIKeyZZZLZDZQNIOBRN-KOSHJBKYSA-N
XLogP6.00
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.02
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2R)-2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]benzoic acid?
The IUPAC name of 4-[4-[(2R)-2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]benzoic acid (CID 87673695) is 4-[4-[(2R)-2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[(2R)-2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[(2R)-2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]benzoic acid is C[C@H](Cc1ccc(-c2ccc(C(=O)O)cc2)cc1)N(C[C@H](O)c1ccc(Cl)nc1)C(=O)OC(C)(C)C.
What is the InChIKey of 4-[4-[(2R)-2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]benzoic acid?
The InChIKey is ZZZLZDZQNIOBRN-KOSHJBKYSA-N. The full InChI is InChI=1S/C28H31ClN2O5/c1-18(15-19-5-7-20(8-6-19)21-9-11-22(12-10-21)26(33)34)31(27(35)36-28(2,3)4)17-24(32)23-13-14-25(29)30-16-23/h5-14,16,18,24,32H,15,17H2,1-4H3,(H,33,34)/t18-,24+/m1/s1.
What are the key properties of 4-[4-[(2R)-2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]benzoic acid?
4-[4-[(2R)-2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]benzoic acid has a molecular weight of 511.02 g/mol, XLogP of 6.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2R)-2-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]benzoic acid is sourced from PubChem (CID 87673695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).