trans-tert-butyl (1R,2R)-4-[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethynyl]-4-hydroxy-2-phenylcyclohexane-1-carboxylate

C34H44N2O7 — CID 156633858

IUPACtrans-tert-butyl (1R,2R)-4-[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethynyl]-4-hydroxy-2-phenylcyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCC(O)(C#Cc2cccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n2)C[C@H]1c1ccccc1
InChIInChI=1S/C34H44N2O7/c1-31(2,3)41-28(37)25-19-21-34(40,22-26(25)23-14-11-10-12-15-23)20-18-24-16-13-17-27(35-24)36(29(38)42-32(4,5)6)30(39)43-33(7,8)9/h10-17,25-26,40H,19,21-22H2,1-9H3/t25-,26+,34?/m1/s1
InChIKeyHELCPEJCHZHAHU-KYRJCYJHSA-N
MW592.73 g/mol
LogP6.77
Rot. Bonds3

About trans-tert-butyl (1R,2R)-4-[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethynyl]-4-hydroxy-2-phenylcyclohexane-1-carboxylate

trans-tert-butyl (1R,2R)-4-[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethynyl]-4-hydroxy-2-phenylcyclohexane-1-carboxylate (PubChem CID 156633858) has the molecular formula C34H44N2O7 and a molecular weight of 592.73 g/mol. Its IUPAC name is trans-tert-butyl (1R,2R)-4-[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethynyl]-4-hydroxy-2-phenylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-tert-butyl (1R,2R)-4-[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethynyl]-4-hydroxy-2-phenylcyclohexane-1-carboxylate
PubChem CID156633858
Molecular FormulaC34H44N2O7
Molecular Weight592.73 g/mol
Exact Mass592.31
IUPAC Nametrans-tert-butyl (1R,2R)-4-[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethynyl]-4-hydroxy-2-phenylcyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCC(O)(C#Cc2cccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n2)C[C@H]1c1ccccc1
InChIInChI=1S/C34H44N2O7/c1-31(2,3)41-28(37)25-19-21-34(40,22-26(25)23-14-11-10-12-15-23)20-18-24-16-13-17-27(35-24)36(29(38)42-32(4,5)6)30(39)43-33(7,8)9/h10-17,25-26,40H,19,21-22H2,1-9H3/t25-,26+,34?/m1/s1
InChIKeyHELCPEJCHZHAHU-KYRJCYJHSA-N
XLogP6.77
TPSA115.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.73
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-tert-butyl (1R,2R)-4-[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethynyl]-4-hydroxy-2-phenylcyclohexane-1-carboxylate?
The IUPAC name of trans-tert-butyl (1R,2R)-4-[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethynyl]-4-hydroxy-2-phenylcyclohexane-1-carboxylate (CID 156633858) is trans-tert-butyl (1R,2R)-4-[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethynyl]-4-hydroxy-2-phenylcyclohexane-1-carboxylate.
What is the SMILES notation for trans-tert-butyl (1R,2R)-4-[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethynyl]-4-hydroxy-2-phenylcyclohexane-1-carboxylate?
The canonical SMILES for trans-tert-butyl (1R,2R)-4-[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethynyl]-4-hydroxy-2-phenylcyclohexane-1-carboxylate is CC(C)(C)OC(=O)[C@@H]1CCC(O)(C#Cc2cccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n2)C[C@H]1c1ccccc1.
What is the InChIKey of trans-tert-butyl (1R,2R)-4-[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethynyl]-4-hydroxy-2-phenylcyclohexane-1-carboxylate?
The InChIKey is HELCPEJCHZHAHU-KYRJCYJHSA-N. The full InChI is InChI=1S/C34H44N2O7/c1-31(2,3)41-28(37)25-19-21-34(40,22-26(25)23-14-11-10-12-15-23)20-18-24-16-13-17-27(35-24)36(29(38)42-32(4,5)6)30(39)43-33(7,8)9/h10-17,25-26,40H,19,21-22H2,1-9H3/t25-,26+,34?/m1/s1.
What are the key properties of trans-tert-butyl (1R,2R)-4-[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethynyl]-4-hydroxy-2-phenylcyclohexane-1-carboxylate?
trans-tert-butyl (1R,2R)-4-[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethynyl]-4-hydroxy-2-phenylcyclohexane-1-carboxylate has a molecular weight of 592.73 g/mol, XLogP of 6.77, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-tert-butyl (1R,2R)-4-[2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethynyl]-4-hydroxy-2-phenylcyclohexane-1-carboxylate is sourced from PubChem (CID 156633858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).