tert-butyl N-[(2S)-4-[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]anilino]-4-oxobutan-2-yl]carbamate

C33H33FN6O7 — CID 131739296

IUPACtert-butyl N-[(2S)-4-[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]anilino]-4-oxobutan-2-yl]carbamate
SMILESCOCOc1cc(F)ccc1-c1cc(-c2cccc(NC(=O)C[C@H](C)NC(=O)OC(C)(C)C)c2)c(C#N)c(NC(=O)c2ccno2)n1
InChIInChI=1S/C33H33FN6O7/c1-19(37-32(43)46-33(2,3)4)13-29(41)38-22-8-6-7-20(14-22)24-16-26(23-10-9-21(34)15-28(23)45-18-44-5)39-30(25(24)17-35)40-31(42)27-11-12-36-47-27/h6-12,14-16,19H,13,18H2,1-5H3,(H,37,43)(H,38,41)(H,39,40,42)/t19-/m0/s1
InChIKeyFVOMRLXPFDMRRR-IBGZPJMESA-N
MW644.66 g/mol
LogP5.89
Rot. Bonds11

About tert-butyl N-[(2S)-4-[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]anilino]-4-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-4-[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]anilino]-4-oxobutan-2-yl]carbamate (PubChem CID 131739296) has the molecular formula C33H33FN6O7 and a molecular weight of 644.66 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]anilino]-4-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-4-[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]anilino]-4-oxobutan-2-yl]carbamate
PubChem CID131739296
Molecular FormulaC33H33FN6O7
Molecular Weight644.66 g/mol
Exact Mass644.24
IUPAC Nametert-butyl N-[(2S)-4-[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]anilino]-4-oxobutan-2-yl]carbamate
SMILESCOCOc1cc(F)ccc1-c1cc(-c2cccc(NC(=O)C[C@H](C)NC(=O)OC(C)(C)C)c2)c(C#N)c(NC(=O)c2ccno2)n1
InChIInChI=1S/C33H33FN6O7/c1-19(37-32(43)46-33(2,3)4)13-29(41)38-22-8-6-7-20(14-22)24-16-26(23-10-9-21(34)15-28(23)45-18-44-5)39-30(25(24)17-35)40-31(42)27-11-12-36-47-27/h6-12,14-16,19H,13,18H2,1-5H3,(H,37,43)(H,38,41)(H,39,40,42)/t19-/m0/s1
InChIKeyFVOMRLXPFDMRRR-IBGZPJMESA-N
XLogP5.89
TPSA177.70 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.66
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-4-[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]anilino]-4-oxobutan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]anilino]-4-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-4-[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]anilino]-4-oxobutan-2-yl]carbamate (CID 131739296) is tert-butyl N-[(2S)-4-[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]anilino]-4-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-4-[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]anilino]-4-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-4-[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]anilino]-4-oxobutan-2-yl]carbamate is COCOc1cc(F)ccc1-c1cc(-c2cccc(NC(=O)C[C@H](C)NC(=O)OC(C)(C)C)c2)c(C#N)c(NC(=O)c2ccno2)n1.
What is the InChIKey of tert-butyl N-[(2S)-4-[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]anilino]-4-oxobutan-2-yl]carbamate?
The InChIKey is FVOMRLXPFDMRRR-IBGZPJMESA-N. The full InChI is InChI=1S/C33H33FN6O7/c1-19(37-32(43)46-33(2,3)4)13-29(41)38-22-8-6-7-20(14-22)24-16-26(23-10-9-21(34)15-28(23)45-18-44-5)39-30(25(24)17-35)40-31(42)27-11-12-36-47-27/h6-12,14-16,19H,13,18H2,1-5H3,(H,37,43)(H,38,41)(H,39,40,42)/t19-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-4-[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]anilino]-4-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-4-[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]anilino]-4-oxobutan-2-yl]carbamate has a molecular weight of 644.66 g/mol, XLogP of 5.89, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-4-[3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-(1,2-oxazole-5-carbonylamino)-4-pyridinyl]anilino]-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 131739296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).