(2R)-N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-[3-(1,3-oxazol-2-yl)phenyl]butan-2-yl]-2-methoxypropanamide

C33H44N4O5 — CID 67271033

IUPAC(2R)-N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-[3-(1,3-oxazol-2-yl)phenyl]butan-2-yl]-2-methoxypropanamide
SMILESCO[C@H](C)C(=O)N[C@@H](Cc1cccc(-c2ncco2)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIInChI=1S/C33H44N4O5/c1-21(40-5)29(39)37-26(16-22-8-6-9-24(14-22)30-34-12-13-41-30)28(38)20-35-27-18-33(10-7-11-33)42-31-25(27)15-23(19-36-31)17-32(2,3)4/h6,8-9,12-15,19,21,26-28,35,38H,7,10-11,16-18,20H2,1-5H3,(H,37,39)/t21-,26+,27+,28-/m1/s1
InChIKeyAEGPRDCMSUZWPE-OZBXUNDUSA-N
MW576.74 g/mol
LogP4.78
Rot. Bonds11

About (2R)-N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-[3-(1,3-oxazol-2-yl)phenyl]butan-2-yl]-2-methoxypropanamide

(2R)-N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-[3-(1,3-oxazol-2-yl)phenyl]butan-2-yl]-2-methoxypropanamide (PubChem CID 67271033) has the molecular formula C33H44N4O5 and a molecular weight of 576.74 g/mol. Its IUPAC name is (2R)-N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-[3-(1,3-oxazol-2-yl)phenyl]butan-2-yl]-2-methoxypropanamide.

Molecular Properties

Compound Name(2R)-N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-[3-(1,3-oxazol-2-yl)phenyl]butan-2-yl]-2-methoxypropanamide
PubChem CID67271033
Molecular FormulaC33H44N4O5
Molecular Weight576.74 g/mol
Exact Mass576.33
IUPAC Name(2R)-N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-[3-(1,3-oxazol-2-yl)phenyl]butan-2-yl]-2-methoxypropanamide
SMILESCO[C@H](C)C(=O)N[C@@H](Cc1cccc(-c2ncco2)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIInChI=1S/C33H44N4O5/c1-21(40-5)29(39)37-26(16-22-8-6-9-24(14-22)30-34-12-13-41-30)28(38)20-35-27-18-33(10-7-11-33)42-31-25(27)15-23(19-36-31)17-32(2,3)4/h6,8-9,12-15,19,21,26-28,35,38H,7,10-11,16-18,20H2,1-5H3,(H,37,39)/t21-,26+,27+,28-/m1/s1
InChIKeyAEGPRDCMSUZWPE-OZBXUNDUSA-N
XLogP4.78
TPSA118.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.74
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R)-N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-[3-(1,3-oxazol-2-yl)phenyl]butan-2-yl]-2-methoxypropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-[3-(1,3-oxazol-2-yl)phenyl]butan-2-yl]-2-methoxypropanamide?
The IUPAC name of (2R)-N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-[3-(1,3-oxazol-2-yl)phenyl]butan-2-yl]-2-methoxypropanamide (CID 67271033) is (2R)-N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-[3-(1,3-oxazol-2-yl)phenyl]butan-2-yl]-2-methoxypropanamide.
What is the SMILES notation for (2R)-N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-[3-(1,3-oxazol-2-yl)phenyl]butan-2-yl]-2-methoxypropanamide?
The canonical SMILES for (2R)-N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-[3-(1,3-oxazol-2-yl)phenyl]butan-2-yl]-2-methoxypropanamide is CO[C@H](C)C(=O)N[C@@H](Cc1cccc(-c2ncco2)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21.
What is the InChIKey of (2R)-N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-[3-(1,3-oxazol-2-yl)phenyl]butan-2-yl]-2-methoxypropanamide?
The InChIKey is AEGPRDCMSUZWPE-OZBXUNDUSA-N. The full InChI is InChI=1S/C33H44N4O5/c1-21(40-5)29(39)37-26(16-22-8-6-9-24(14-22)30-34-12-13-41-30)28(38)20-35-27-18-33(10-7-11-33)42-31-25(27)15-23(19-36-31)17-32(2,3)4/h6,8-9,12-15,19,21,26-28,35,38H,7,10-11,16-18,20H2,1-5H3,(H,37,39)/t21-,26+,27+,28-/m1/s1.
What are the key properties of (2R)-N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-[3-(1,3-oxazol-2-yl)phenyl]butan-2-yl]-2-methoxypropanamide?
(2R)-N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-[3-(1,3-oxazol-2-yl)phenyl]butan-2-yl]-2-methoxypropanamide has a molecular weight of 576.74 g/mol, XLogP of 4.78, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-[3-(1,3-oxazol-2-yl)phenyl]butan-2-yl]-2-methoxypropanamide is sourced from PubChem (CID 67271033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).