N-[(2S,3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide

C30H41N3O5 — CID 71455687

IUPACN-[(2S,3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1ccc2c(c1)OCCO2)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIInChI=1S/C30H41N3O5/c1-19(34)33-23(13-20-6-7-26-27(14-20)37-11-10-36-26)25(35)18-31-24-16-30(8-5-9-30)38-28-22(24)12-21(17-32-28)15-29(2,3)4/h6-7,12,14,17,23-25,31,35H,5,8-11,13,15-16,18H2,1-4H3,(H,33,34)/t23-,24-,25+/m0/s1
InChIKeyWDKYDCHLWJMLIC-CCDWMCETSA-N
MW523.67 g/mol
LogP3.89
Rot. Bonds8

About N-[(2S,3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide

N-[(2S,3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide (PubChem CID 71455687) has the molecular formula C30H41N3O5 and a molecular weight of 523.67 g/mol. Its IUPAC name is N-[(2S,3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
PubChem CID71455687
Molecular FormulaC30H41N3O5
Molecular Weight523.67 g/mol
Exact Mass523.30
IUPAC NameN-[(2S,3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1ccc2c(c1)OCCO2)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIInChI=1S/C30H41N3O5/c1-19(34)33-23(13-20-6-7-26-27(14-20)37-11-10-36-26)25(35)18-31-24-16-30(8-5-9-30)38-28-22(24)12-21(17-32-28)15-29(2,3)4/h6-7,12,14,17,23-25,31,35H,5,8-11,13,15-16,18H2,1-4H3,(H,33,34)/t23-,24-,25+/m0/s1
InChIKeyWDKYDCHLWJMLIC-CCDWMCETSA-N
XLogP3.89
TPSA101.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.67
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(2S,3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide (CID 71455687) is N-[(2S,3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide is CC(=O)N[C@@H](Cc1ccc2c(c1)OCCO2)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21.
What is the InChIKey of N-[(2S,3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide?
The InChIKey is WDKYDCHLWJMLIC-CCDWMCETSA-N. The full InChI is InChI=1S/C30H41N3O5/c1-19(34)33-23(13-20-6-7-26-27(14-20)37-11-10-36-26)25(35)18-31-24-16-30(8-5-9-30)38-28-22(24)12-21(17-32-28)15-29(2,3)4/h6-7,12,14,17,23-25,31,35H,5,8-11,13,15-16,18H2,1-4H3,(H,33,34)/t23-,24-,25+/m0/s1.
What are the key properties of N-[(2S,3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide?
N-[(2S,3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide has a molecular weight of 523.67 g/mol, XLogP of 3.89, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 71455687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).