4-[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid

C29H31ClN2O5 — CID 86597726

IUPAC4-[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid
SMILESCC(C)(C)OC(=O)N(C[C@H](O)c1ccc(Cl)nc1)[C@H]1CCc2ccc(-c3ccc(C(=O)O)cc3)cc2C1
InChIInChI=1S/C29H31ClN2O5/c1-29(2,3)37-28(36)32(17-25(33)22-11-13-26(30)31-16-22)24-12-10-19-6-9-21(14-23(19)15-24)18-4-7-20(8-5-18)27(34)35/h4-9,11,13-14,16,24-25,33H,10,12,15,17H2,1-3H3,(H,34,35)/t24-,25-/m0/s1
InChIKeyHWSAZRYLSJWLAH-DQEYMECFSA-N
MW523.03 g/mol
LogP5.93
Rot. Bonds6

About 4-[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid

4-[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid (PubChem CID 86597726) has the molecular formula C29H31ClN2O5 and a molecular weight of 523.03 g/mol. Its IUPAC name is 4-[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid
PubChem CID86597726
Molecular FormulaC29H31ClN2O5
Molecular Weight523.03 g/mol
Exact Mass522.19
IUPAC Name4-[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid
SMILESCC(C)(C)OC(=O)N(C[C@H](O)c1ccc(Cl)nc1)[C@H]1CCc2ccc(-c3ccc(C(=O)O)cc3)cc2C1
InChIInChI=1S/C29H31ClN2O5/c1-29(2,3)37-28(36)32(17-25(33)22-11-13-26(30)31-16-22)24-12-10-19-6-9-21(14-23(19)15-24)18-4-7-20(8-5-18)27(34)35/h4-9,11,13-14,16,24-25,33H,10,12,15,17H2,1-3H3,(H,34,35)/t24-,25-/m0/s1
InChIKeyHWSAZRYLSJWLAH-DQEYMECFSA-N
XLogP5.93
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.03
LogP ≤ 55.93
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-[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid?
The IUPAC name of 4-[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid (CID 86597726) is 4-[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid.
What is the SMILES notation for 4-[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid?
The canonical SMILES for 4-[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid is CC(C)(C)OC(=O)N(C[C@H](O)c1ccc(Cl)nc1)[C@H]1CCc2ccc(-c3ccc(C(=O)O)cc3)cc2C1.
What is the InChIKey of 4-[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid?
The InChIKey is HWSAZRYLSJWLAH-DQEYMECFSA-N. The full InChI is InChI=1S/C29H31ClN2O5/c1-29(2,3)37-28(36)32(17-25(33)22-11-13-26(30)31-16-22)24-12-10-19-6-9-21(14-23(19)15-24)18-4-7-20(8-5-18)27(34)35/h4-9,11,13-14,16,24-25,33H,10,12,15,17H2,1-3H3,(H,34,35)/t24-,25-/m0/s1.
What are the key properties of 4-[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid?
4-[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid has a molecular weight of 523.03 g/mol, XLogP of 5.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7S)-7-[[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid is sourced from PubChem (CID 86597726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).