(2S)-N-[(2S,3R)-1-(1,3-benzodioxol-5-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]oxolane-2-carboxamide

C32H43N3O6 — CID 25142266

IUPAC(2S)-N-[(2S,3R)-1-(1,3-benzodioxol-5-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]oxolane-2-carboxamide
SMILESCC(C)(C)Cc1cnc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1ccc3c(c1)OCO3)NC(=O)[C@@H]1CCCO1)CC1(CCC1)O2
InChIInChI=1S/C32H43N3O6/c1-31(2,3)15-21-12-22-24(16-32(9-5-10-32)41-30(22)34-17-21)33-18-25(36)23(35-29(37)27-6-4-11-38-27)13-20-7-8-26-28(14-20)40-19-39-26/h7-8,12,14,17,23-25,27,33,36H,4-6,9-11,13,15-16,18-19H2,1-3H3,(H,35,37)/t23-,24-,25+,27-/m0/s1
InChIKeyGYFMZUJFUIFICF-CLPFNFTISA-N
MW565.71 g/mol
LogP4.00
Rot. Bonds9

About (2S)-N-[(2S,3R)-1-(1,3-benzodioxol-5-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]oxolane-2-carboxamide

(2S)-N-[(2S,3R)-1-(1,3-benzodioxol-5-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]oxolane-2-carboxamide (PubChem CID 25142266) has the molecular formula C32H43N3O6 and a molecular weight of 565.71 g/mol. Its IUPAC name is (2S)-N-[(2S,3R)-1-(1,3-benzodioxol-5-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]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S,3R)-1-(1,3-benzodioxol-5-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]oxolane-2-carboxamide
PubChem CID25142266
Molecular FormulaC32H43N3O6
Molecular Weight565.71 g/mol
Exact Mass565.32
IUPAC Name(2S)-N-[(2S,3R)-1-(1,3-benzodioxol-5-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]oxolane-2-carboxamide
SMILESCC(C)(C)Cc1cnc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1ccc3c(c1)OCO3)NC(=O)[C@@H]1CCCO1)CC1(CCC1)O2
InChIInChI=1S/C32H43N3O6/c1-31(2,3)15-21-12-22-24(16-32(9-5-10-32)41-30(22)34-17-21)33-18-25(36)23(35-29(37)27-6-4-11-38-27)13-20-7-8-26-28(14-20)40-19-39-26/h7-8,12,14,17,23-25,27,33,36H,4-6,9-11,13,15-16,18-19H2,1-3H3,(H,35,37)/t23-,24-,25+,27-/m0/s1
InChIKeyGYFMZUJFUIFICF-CLPFNFTISA-N
XLogP4.00
TPSA111.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.71
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-N-[(2S,3R)-1-(1,3-benzodioxol-5-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]oxolane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3R)-1-(1,3-benzodioxol-5-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]oxolane-2-carboxamide?
The IUPAC name of (2S)-N-[(2S,3R)-1-(1,3-benzodioxol-5-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]oxolane-2-carboxamide (CID 25142266) is (2S)-N-[(2S,3R)-1-(1,3-benzodioxol-5-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]oxolane-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S,3R)-1-(1,3-benzodioxol-5-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]oxolane-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S,3R)-1-(1,3-benzodioxol-5-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]oxolane-2-carboxamide is CC(C)(C)Cc1cnc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1ccc3c(c1)OCO3)NC(=O)[C@@H]1CCCO1)CC1(CCC1)O2.
What is the InChIKey of (2S)-N-[(2S,3R)-1-(1,3-benzodioxol-5-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]oxolane-2-carboxamide?
The InChIKey is GYFMZUJFUIFICF-CLPFNFTISA-N. The full InChI is InChI=1S/C32H43N3O6/c1-31(2,3)15-21-12-22-24(16-32(9-5-10-32)41-30(22)34-17-21)33-18-25(36)23(35-29(37)27-6-4-11-38-27)13-20-7-8-26-28(14-20)40-19-39-26/h7-8,12,14,17,23-25,27,33,36H,4-6,9-11,13,15-16,18-19H2,1-3H3,(H,35,37)/t23-,24-,25+,27-/m0/s1.
What are the key properties of (2S)-N-[(2S,3R)-1-(1,3-benzodioxol-5-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]oxolane-2-carboxamide?
(2S)-N-[(2S,3R)-1-(1,3-benzodioxol-5-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]oxolane-2-carboxamide has a molecular weight of 565.71 g/mol, XLogP of 4.00, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,3R)-1-(1,3-benzodioxol-5-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]oxolane-2-carboxamide is sourced from PubChem (CID 25142266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).