6-[(4S)-4-cyclohexa-2,4-dien-1-yl-1,3-oxazolidine-3-carbonyl]-N-[(2S,3S)-3-hydroxy-4-oxo-1-phenyl-4-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]pyridine-2-carboxamide

C33H32N8O5 — CID 70880438

IUPAC6-[(4S)-4-cyclohexa-2,4-dien-1-yl-1,3-oxazolidine-3-carbonyl]-N-[(2S,3S)-3-hydroxy-4-oxo-1-phenyl-4-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]pyridine-2-carboxamide
SMILESO=C(N[C@@H](Cc1ccccc1)[C@H](O)C(=O)Nc1cccc(-c2nn[nH]n2)c1)c1cccc(C(=O)N2COC[C@@H]2C2C=CC=CC2)n1
InChIInChI=1S/C33H32N8O5/c42-29(32(44)34-24-14-7-13-23(18-24)30-37-39-40-38-30)27(17-21-9-3-1-4-10-21)36-31(43)25-15-8-16-26(35-25)33(45)41-20-46-19-28(41)22-11-5-2-6-12-22/h1-11,13-16,18,22,27-29,42H,12,17,19-20H2,(H,34,44)(H,36,43)(H,37,38,39,40)/t22?,27-,28+,29-/m0/s1
InChIKeyUPURIYASVIRSJP-SOSBAMDZSA-N
MW620.67 g/mol
LogP2.53
Rot. Bonds10

About 6-[(4S)-4-cyclohexa-2,4-dien-1-yl-1,3-oxazolidine-3-carbonyl]-N-[(2S,3S)-3-hydroxy-4-oxo-1-phenyl-4-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]pyridine-2-carboxamide

6-[(4S)-4-cyclohexa-2,4-dien-1-yl-1,3-oxazolidine-3-carbonyl]-N-[(2S,3S)-3-hydroxy-4-oxo-1-phenyl-4-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]pyridine-2-carboxamide (PubChem CID 70880438) has the molecular formula C33H32N8O5 and a molecular weight of 620.67 g/mol. Its IUPAC name is 6-[(4S)-4-cyclohexa-2,4-dien-1-yl-1,3-oxazolidine-3-carbonyl]-N-[(2S,3S)-3-hydroxy-4-oxo-1-phenyl-4-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-[(4S)-4-cyclohexa-2,4-dien-1-yl-1,3-oxazolidine-3-carbonyl]-N-[(2S,3S)-3-hydroxy-4-oxo-1-phenyl-4-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]pyridine-2-carboxamide
PubChem CID70880438
Molecular FormulaC33H32N8O5
Molecular Weight620.67 g/mol
Exact Mass620.25
IUPAC Name6-[(4S)-4-cyclohexa-2,4-dien-1-yl-1,3-oxazolidine-3-carbonyl]-N-[(2S,3S)-3-hydroxy-4-oxo-1-phenyl-4-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]pyridine-2-carboxamide
SMILESO=C(N[C@@H](Cc1ccccc1)[C@H](O)C(=O)Nc1cccc(-c2nn[nH]n2)c1)c1cccc(C(=O)N2COC[C@@H]2C2C=CC=CC2)n1
InChIInChI=1S/C33H32N8O5/c42-29(32(44)34-24-14-7-13-23(18-24)30-37-39-40-38-30)27(17-21-9-3-1-4-10-21)36-31(43)25-15-8-16-26(35-25)33(45)41-20-46-19-28(41)22-11-5-2-6-12-22/h1-11,13-16,18,22,27-29,42H,12,17,19-20H2,(H,34,44)(H,36,43)(H,37,38,39,40)/t22?,27-,28+,29-/m0/s1
InChIKeyUPURIYASVIRSJP-SOSBAMDZSA-N
XLogP2.53
TPSA175.32 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.67
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 6-[(4S)-4-cyclohexa-2,4-dien-1-yl-1,3-oxazolidine-3-carbonyl]-N-[(2S,3S)-3-hydroxy-4-oxo-1-phenyl-4-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(4S)-4-cyclohexa-2,4-dien-1-yl-1,3-oxazolidine-3-carbonyl]-N-[(2S,3S)-3-hydroxy-4-oxo-1-phenyl-4-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]pyridine-2-carboxamide?
The IUPAC name of 6-[(4S)-4-cyclohexa-2,4-dien-1-yl-1,3-oxazolidine-3-carbonyl]-N-[(2S,3S)-3-hydroxy-4-oxo-1-phenyl-4-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]pyridine-2-carboxamide (CID 70880438) is 6-[(4S)-4-cyclohexa-2,4-dien-1-yl-1,3-oxazolidine-3-carbonyl]-N-[(2S,3S)-3-hydroxy-4-oxo-1-phenyl-4-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for 6-[(4S)-4-cyclohexa-2,4-dien-1-yl-1,3-oxazolidine-3-carbonyl]-N-[(2S,3S)-3-hydroxy-4-oxo-1-phenyl-4-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]pyridine-2-carboxamide?
The canonical SMILES for 6-[(4S)-4-cyclohexa-2,4-dien-1-yl-1,3-oxazolidine-3-carbonyl]-N-[(2S,3S)-3-hydroxy-4-oxo-1-phenyl-4-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]pyridine-2-carboxamide is O=C(N[C@@H](Cc1ccccc1)[C@H](O)C(=O)Nc1cccc(-c2nn[nH]n2)c1)c1cccc(C(=O)N2COC[C@@H]2C2C=CC=CC2)n1.
What is the InChIKey of 6-[(4S)-4-cyclohexa-2,4-dien-1-yl-1,3-oxazolidine-3-carbonyl]-N-[(2S,3S)-3-hydroxy-4-oxo-1-phenyl-4-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]pyridine-2-carboxamide?
The InChIKey is UPURIYASVIRSJP-SOSBAMDZSA-N. The full InChI is InChI=1S/C33H32N8O5/c42-29(32(44)34-24-14-7-13-23(18-24)30-37-39-40-38-30)27(17-21-9-3-1-4-10-21)36-31(43)25-15-8-16-26(35-25)33(45)41-20-46-19-28(41)22-11-5-2-6-12-22/h1-11,13-16,18,22,27-29,42H,12,17,19-20H2,(H,34,44)(H,36,43)(H,37,38,39,40)/t22?,27-,28+,29-/m0/s1.
What are the key properties of 6-[(4S)-4-cyclohexa-2,4-dien-1-yl-1,3-oxazolidine-3-carbonyl]-N-[(2S,3S)-3-hydroxy-4-oxo-1-phenyl-4-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]pyridine-2-carboxamide?
6-[(4S)-4-cyclohexa-2,4-dien-1-yl-1,3-oxazolidine-3-carbonyl]-N-[(2S,3S)-3-hydroxy-4-oxo-1-phenyl-4-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]pyridine-2-carboxamide has a molecular weight of 620.67 g/mol, XLogP of 2.53, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4S)-4-cyclohexa-2,4-dien-1-yl-1,3-oxazolidine-3-carbonyl]-N-[(2S,3S)-3-hydroxy-4-oxo-1-phenyl-4-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 70880438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).