tert-butyl-[3-[3-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]anilino]-3-oxopropyl]carbamic acid

C32H31ClN6O7 — CID 68951772

IUPACtert-butyl-[3-[3-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]anilino]-3-oxopropyl]carbamic acid
SMILESCOCOc1cc(Cl)ccc1-c1cc(-c2cccc(NC(=O)CCN(C(=O)O)C(C)(C)C)c2)c(C#N)c(NC(=O)c2ccno2)n1
InChIInChI=1S/C32H31ClN6O7/c1-32(2,3)39(31(42)43)13-11-28(40)36-21-7-5-6-19(14-21)23-16-25(22-9-8-20(33)15-27(22)45-18-44-4)37-29(24(23)17-34)38-30(41)26-10-12-35-46-26/h5-10,12,14-16H,11,13,18H2,1-4H3,(H,36,40)(H,42,43)(H,37,38,41)
InChIKeyQSSRPYUMMCSPNE-UHFFFAOYSA-N
MW647.09 g/mol
LogP6.27
Rot. Bonds11

About tert-butyl-[3-[3-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]anilino]-3-oxopropyl]carbamic acid

tert-butyl-[3-[3-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]anilino]-3-oxopropyl]carbamic acid (PubChem CID 68951772) has the molecular formula C32H31ClN6O7 and a molecular weight of 647.09 g/mol. Its IUPAC name is tert-butyl-[3-[3-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]anilino]-3-oxopropyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[3-[3-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]anilino]-3-oxopropyl]carbamic acid
PubChem CID68951772
Molecular FormulaC32H31ClN6O7
Molecular Weight647.09 g/mol
Exact Mass646.19
IUPAC Nametert-butyl-[3-[3-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]anilino]-3-oxopropyl]carbamic acid
SMILESCOCOc1cc(Cl)ccc1-c1cc(-c2cccc(NC(=O)CCN(C(=O)O)C(C)(C)C)c2)c(C#N)c(NC(=O)c2ccno2)n1
InChIInChI=1S/C32H31ClN6O7/c1-32(2,3)39(31(42)43)13-11-28(40)36-21-7-5-6-19(14-21)23-16-25(22-9-8-20(33)15-27(22)45-18-44-4)37-29(24(23)17-34)38-30(41)26-10-12-35-46-26/h5-10,12,14-16H,11,13,18H2,1-4H3,(H,36,40)(H,42,43)(H,37,38,41)
InChIKeyQSSRPYUMMCSPNE-UHFFFAOYSA-N
XLogP6.27
TPSA179.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.09
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[3-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]anilino]-3-oxopropyl]carbamic acid?
The IUPAC name of tert-butyl-[3-[3-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]anilino]-3-oxopropyl]carbamic acid (CID 68951772) is tert-butyl-[3-[3-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]anilino]-3-oxopropyl]carbamic acid.
What is the SMILES notation for tert-butyl-[3-[3-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]anilino]-3-oxopropyl]carbamic acid?
The canonical SMILES for tert-butyl-[3-[3-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]anilino]-3-oxopropyl]carbamic acid is COCOc1cc(Cl)ccc1-c1cc(-c2cccc(NC(=O)CCN(C(=O)O)C(C)(C)C)c2)c(C#N)c(NC(=O)c2ccno2)n1.
What is the InChIKey of tert-butyl-[3-[3-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]anilino]-3-oxopropyl]carbamic acid?
The InChIKey is QSSRPYUMMCSPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClN6O7/c1-32(2,3)39(31(42)43)13-11-28(40)36-21-7-5-6-19(14-21)23-16-25(22-9-8-20(33)15-27(22)45-18-44-4)37-29(24(23)17-34)38-30(41)26-10-12-35-46-26/h5-10,12,14-16H,11,13,18H2,1-4H3,(H,36,40)(H,42,43)(H,37,38,41).
What are the key properties of tert-butyl-[3-[3-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]anilino]-3-oxopropyl]carbamic acid?
tert-butyl-[3-[3-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]anilino]-3-oxopropyl]carbamic acid has a molecular weight of 647.09 g/mol, XLogP of 6.27, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-[3-[6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]anilino]-3-oxopropyl]carbamic acid is sourced from PubChem (CID 68951772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).