N-[(2S,3S)-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-methoxyacetamide

C32H42N4O5 — CID 67270975

IUPACN-[(2S,3S)-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-methoxyacetamide
SMILESCOCC(=O)N[C@@H](Cc1cccc(-c2ncco2)c1)[C@@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIInChI=1S/C32H42N4O5/c1-31(2,3)16-22-14-24-26(17-32(9-6-10-32)41-30(24)35-18-22)34-19-27(37)25(36-28(38)20-39-4)15-21-7-5-8-23(13-21)29-33-11-12-40-29/h5,7-8,11-14,18,25-27,34,37H,6,9-10,15-17,19-20H2,1-4H3,(H,36,38)/t25-,26-,27-/m0/s1
InChIKeyZSKDOJWDZUSTHX-QKDODKLFSA-N
MW562.71 g/mol
LogP4.40
Rot. Bonds11

About N-[(2S,3S)-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-methoxyacetamide

N-[(2S,3S)-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-methoxyacetamide (PubChem CID 67270975) has the molecular formula C32H42N4O5 and a molecular weight of 562.71 g/mol. Its IUPAC name is N-[(2S,3S)-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-methoxyacetamide.

Molecular Properties

Compound NameN-[(2S,3S)-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-methoxyacetamide
PubChem CID67270975
Molecular FormulaC32H42N4O5
Molecular Weight562.71 g/mol
Exact Mass562.32
IUPAC NameN-[(2S,3S)-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-methoxyacetamide
SMILESCOCC(=O)N[C@@H](Cc1cccc(-c2ncco2)c1)[C@@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIInChI=1S/C32H42N4O5/c1-31(2,3)16-22-14-24-26(17-32(9-6-10-32)41-30(24)35-18-22)34-19-27(37)25(36-28(38)20-39-4)15-21-7-5-8-23(13-21)29-33-11-12-40-29/h5,7-8,11-14,18,25-27,34,37H,6,9-10,15-17,19-20H2,1-4H3,(H,36,38)/t25-,26-,27-/m0/s1
InChIKeyZSKDOJWDZUSTHX-QKDODKLFSA-N
XLogP4.40
TPSA118.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.71
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[(2S,3S)-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-methoxyacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-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-methoxyacetamide?
The IUPAC name of N-[(2S,3S)-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-methoxyacetamide (CID 67270975) is N-[(2S,3S)-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-methoxyacetamide.
What is the SMILES notation for N-[(2S,3S)-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-methoxyacetamide?
The canonical SMILES for N-[(2S,3S)-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-methoxyacetamide is COCC(=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 N-[(2S,3S)-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-methoxyacetamide?
The InChIKey is ZSKDOJWDZUSTHX-QKDODKLFSA-N. The full InChI is InChI=1S/C32H42N4O5/c1-31(2,3)16-22-14-24-26(17-32(9-6-10-32)41-30(24)35-18-22)34-19-27(37)25(36-28(38)20-39-4)15-21-7-5-8-23(13-21)29-33-11-12-40-29/h5,7-8,11-14,18,25-27,34,37H,6,9-10,15-17,19-20H2,1-4H3,(H,36,38)/t25-,26-,27-/m0/s1.
What are the key properties of N-[(2S,3S)-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-methoxyacetamide?
N-[(2S,3S)-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-methoxyacetamide has a molecular weight of 562.71 g/mol, XLogP of 4.40, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-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-methoxyacetamide is sourced from PubChem (CID 67270975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).