trans-(1R,2R)-4-[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethynyl]-4-fluoro-2-phenylcyclohexane-1-carboxylic acid

C30H35FN2O6 — CID 166652545

IUPACtrans-(1R,2R)-4-[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethynyl]-4-fluoro-2-phenylcyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cccc(C#CC2(F)CC[C@@H](C(=O)O)[C@H](c3ccccc3)C2)n1
InChIInChI=1S/C30H35FN2O6/c1-28(2,3)38-26(36)33(27(37)39-29(4,5)6)24-14-10-13-21(32-24)15-17-30(31)18-16-22(25(34)35)23(19-30)20-11-8-7-9-12-20/h7-14,22-23H,16,18-19H2,1-6H3,(H,34,35)/t22-,23+,30?/m1/s1
InChIKeyFUTCQUHXQHFHBK-YASULEFDSA-N
MW538.62 g/mol
LogP6.49
Rot. Bonds3

About trans-(1R,2R)-4-[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethynyl]-4-fluoro-2-phenylcyclohexane-1-carboxylic acid

trans-(1R,2R)-4-[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethynyl]-4-fluoro-2-phenylcyclohexane-1-carboxylic acid (PubChem CID 166652545) has the molecular formula C30H35FN2O6 and a molecular weight of 538.62 g/mol. Its IUPAC name is trans-(1R,2R)-4-[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethynyl]-4-fluoro-2-phenylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-4-[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethynyl]-4-fluoro-2-phenylcyclohexane-1-carboxylic acid
PubChem CID166652545
Molecular FormulaC30H35FN2O6
Molecular Weight538.62 g/mol
Exact Mass538.25
IUPAC Nametrans-(1R,2R)-4-[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethynyl]-4-fluoro-2-phenylcyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cccc(C#CC2(F)CC[C@@H](C(=O)O)[C@H](c3ccccc3)C2)n1
InChIInChI=1S/C30H35FN2O6/c1-28(2,3)38-26(36)33(27(37)39-29(4,5)6)24-14-10-13-21(32-24)15-17-30(31)18-16-22(25(34)35)23(19-30)20-11-8-7-9-12-20/h7-14,22-23H,16,18-19H2,1-6H3,(H,34,35)/t22-,23+,30?/m1/s1
InChIKeyFUTCQUHXQHFHBK-YASULEFDSA-N
XLogP6.49
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.62
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-4-[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethynyl]-4-fluoro-2-phenylcyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-4-[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethynyl]-4-fluoro-2-phenylcyclohexane-1-carboxylic acid (CID 166652545) is trans-(1R,2R)-4-[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethynyl]-4-fluoro-2-phenylcyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-4-[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethynyl]-4-fluoro-2-phenylcyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-4-[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethynyl]-4-fluoro-2-phenylcyclohexane-1-carboxylic acid is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cccc(C#CC2(F)CC[C@@H](C(=O)O)[C@H](c3ccccc3)C2)n1.
What is the InChIKey of trans-(1R,2R)-4-[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethynyl]-4-fluoro-2-phenylcyclohexane-1-carboxylic acid?
The InChIKey is FUTCQUHXQHFHBK-YASULEFDSA-N. The full InChI is InChI=1S/C30H35FN2O6/c1-28(2,3)38-26(36)33(27(37)39-29(4,5)6)24-14-10-13-21(32-24)15-17-30(31)18-16-22(25(34)35)23(19-30)20-11-8-7-9-12-20/h7-14,22-23H,16,18-19H2,1-6H3,(H,34,35)/t22-,23+,30?/m1/s1.
What are the key properties of trans-(1R,2R)-4-[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethynyl]-4-fluoro-2-phenylcyclohexane-1-carboxylic acid?
trans-(1R,2R)-4-[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethynyl]-4-fluoro-2-phenylcyclohexane-1-carboxylic acid has a molecular weight of 538.62 g/mol, XLogP of 6.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-4-[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethynyl]-4-fluoro-2-phenylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 166652545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).