3-O-tert-butyl 1-O-ethyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenyl-2-pyridinyl]propanedioate

C30H40N2O8 — CID 118393514

IUPAC3-O-tert-butyl 1-O-ethyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenyl-2-pyridinyl]propanedioate
SMILESCCOC(=O)C(C(=O)OC(C)(C)C)c1ccc(-c2ccccc2)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C30H40N2O8/c1-11-37-24(33)22(25(34)38-28(2,3)4)21-18-17-20(19-15-13-12-14-16-19)23(31-21)32(26(35)39-29(5,6)7)27(36)40-30(8,9)10/h12-18,22H,11H2,1-10H3
InChIKeyOGUOKNNYSQCOOK-UHFFFAOYSA-N
MW556.66 g/mol
LogP6.41
Rot. Bonds6

About 3-O-tert-butyl 1-O-ethyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenyl-2-pyridinyl]propanedioate

3-O-tert-butyl 1-O-ethyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenyl-2-pyridinyl]propanedioate (PubChem CID 118393514) has the molecular formula C30H40N2O8 and a molecular weight of 556.66 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-ethyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenyl-2-pyridinyl]propanedioate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-ethyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenyl-2-pyridinyl]propanedioate
PubChem CID118393514
Molecular FormulaC30H40N2O8
Molecular Weight556.66 g/mol
Exact Mass556.28
IUPAC Name3-O-tert-butyl 1-O-ethyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenyl-2-pyridinyl]propanedioate
SMILESCCOC(=O)C(C(=O)OC(C)(C)C)c1ccc(-c2ccccc2)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C30H40N2O8/c1-11-37-24(33)22(25(34)38-28(2,3)4)21-18-17-20(19-15-13-12-14-16-19)23(31-21)32(26(35)39-29(5,6)7)27(36)40-30(8,9)10/h12-18,22H,11H2,1-10H3
InChIKeyOGUOKNNYSQCOOK-UHFFFAOYSA-N
XLogP6.41
TPSA121.33 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.66
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-ethyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenyl-2-pyridinyl]propanedioate?
The IUPAC name of 3-O-tert-butyl 1-O-ethyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenyl-2-pyridinyl]propanedioate (CID 118393514) is 3-O-tert-butyl 1-O-ethyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenyl-2-pyridinyl]propanedioate.
What is the SMILES notation for 3-O-tert-butyl 1-O-ethyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenyl-2-pyridinyl]propanedioate?
The canonical SMILES for 3-O-tert-butyl 1-O-ethyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenyl-2-pyridinyl]propanedioate is CCOC(=O)C(C(=O)OC(C)(C)C)c1ccc(-c2ccccc2)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1.
What is the InChIKey of 3-O-tert-butyl 1-O-ethyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenyl-2-pyridinyl]propanedioate?
The InChIKey is OGUOKNNYSQCOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O8/c1-11-37-24(33)22(25(34)38-28(2,3)4)21-18-17-20(19-15-13-12-14-16-19)23(31-21)32(26(35)39-29(5,6)7)27(36)40-30(8,9)10/h12-18,22H,11H2,1-10H3.
What are the key properties of 3-O-tert-butyl 1-O-ethyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenyl-2-pyridinyl]propanedioate?
3-O-tert-butyl 1-O-ethyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenyl-2-pyridinyl]propanedioate has a molecular weight of 556.66 g/mol, XLogP of 6.41, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O-ethyl 2-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-phenyl-2-pyridinyl]propanedioate is sourced from PubChem (CID 118393514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).