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-imidazol-1-ylphenyl)butan-2-yl]-2-methoxyacetamide

C32H43N5O4 — CID 67269609

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-imidazol-1-ylphenyl)butan-2-yl]-2-methoxyacetamide
SMILESCOCC(=O)N[C@@H](Cc1cccc(-n2ccnc2)c1)[C@@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIInChI=1S/C32H43N5O4/c1-31(2,3)16-23-14-25-27(17-32(9-6-10-32)41-30(25)35-18-23)34-19-28(38)26(36-29(39)20-40-4)15-22-7-5-8-24(13-22)37-12-11-33-21-37/h5,7-8,11-14,18,21,26-28,34,38H,6,9-10,15-17,19-20H2,1-4H3,(H,36,39)/t26-,27-,28-/m0/s1
InChIKeyTYBZRPPJSXDYLM-KCHLEUMXSA-N
MW561.73 g/mol
LogP3.93
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-imidazol-1-ylphenyl)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-imidazol-1-ylphenyl)butan-2-yl]-2-methoxyacetamide (PubChem CID 67269609) has the molecular formula C32H43N5O4 and a molecular weight of 561.73 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-imidazol-1-ylphenyl)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-imidazol-1-ylphenyl)butan-2-yl]-2-methoxyacetamide
PubChem CID67269609
Molecular FormulaC32H43N5O4
Molecular Weight561.73 g/mol
Exact Mass561.33
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-imidazol-1-ylphenyl)butan-2-yl]-2-methoxyacetamide
SMILESCOCC(=O)N[C@@H](Cc1cccc(-n2ccnc2)c1)[C@@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIInChI=1S/C32H43N5O4/c1-31(2,3)16-23-14-25-27(17-32(9-6-10-32)41-30(25)35-18-23)34-19-28(38)26(36-29(39)20-40-4)15-22-7-5-8-24(13-22)37-12-11-33-21-37/h5,7-8,11-14,18,21,26-28,34,38H,6,9-10,15-17,19-20H2,1-4H3,(H,36,39)/t26-,27-,28-/m0/s1
InChIKeyTYBZRPPJSXDYLM-KCHLEUMXSA-N
XLogP3.93
TPSA110.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.73
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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-imidazol-1-ylphenyl)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-imidazol-1-ylphenyl)butan-2-yl]-2-methoxyacetamide (CID 67269609) 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-imidazol-1-ylphenyl)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-imidazol-1-ylphenyl)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-imidazol-1-ylphenyl)butan-2-yl]-2-methoxyacetamide is COCC(=O)N[C@@H](Cc1cccc(-n2ccnc2)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-imidazol-1-ylphenyl)butan-2-yl]-2-methoxyacetamide?
The InChIKey is TYBZRPPJSXDYLM-KCHLEUMXSA-N. The full InChI is InChI=1S/C32H43N5O4/c1-31(2,3)16-23-14-25-27(17-32(9-6-10-32)41-30(25)35-18-23)34-19-28(38)26(36-29(39)20-40-4)15-22-7-5-8-24(13-22)37-12-11-33-21-37/h5,7-8,11-14,18,21,26-28,34,38H,6,9-10,15-17,19-20H2,1-4H3,(H,36,39)/t26-,27-,28-/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-imidazol-1-ylphenyl)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-imidazol-1-ylphenyl)butan-2-yl]-2-methoxyacetamide has a molecular weight of 561.73 g/mol, XLogP of 3.93, 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-imidazol-1-ylphenyl)butan-2-yl]-2-methoxyacetamide is sourced from PubChem (CID 67269609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).