(2S)-4-acetyl-N-[(2R,3S)-1-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-2-hydroxyhex-5-en-3-yl]morpholine-2-carboxamide

C29H44N4O5 — CID 67493732

IUPAC(2S)-4-acetyl-N-[(2R,3S)-1-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-2-hydroxyhex-5-en-3-yl]morpholine-2-carboxamide
SMILESC=CC[C@H](NC(=O)[C@@H]1CN(C(C)=O)CCO1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIInChI=1S/C29H44N4O5/c1-6-8-22(32-26(36)25-18-33(19(2)34)11-12-37-25)24(35)17-30-23-15-29(9-7-10-29)38-27-21(23)13-20(16-31-27)14-28(3,4)5/h6,13,16,22-25,30,35H,1,7-12,14-15,17-18H2,2-5H3,(H,32,36)/t22-,23-,24+,25-/m0/s1
InChIKeyFGLRUCNZVRYVNH-JBXUNAHCSA-N
MW528.69 g/mol
LogP2.68
Rot. Bonds9

About (2S)-4-acetyl-N-[(2R,3S)-1-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-2-hydroxyhex-5-en-3-yl]morpholine-2-carboxamide

(2S)-4-acetyl-N-[(2R,3S)-1-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-2-hydroxyhex-5-en-3-yl]morpholine-2-carboxamide (PubChem CID 67493732) has the molecular formula C29H44N4O5 and a molecular weight of 528.69 g/mol. Its IUPAC name is (2S)-4-acetyl-N-[(2R,3S)-1-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-2-hydroxyhex-5-en-3-yl]morpholine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-acetyl-N-[(2R,3S)-1-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-2-hydroxyhex-5-en-3-yl]morpholine-2-carboxamide
PubChem CID67493732
Molecular FormulaC29H44N4O5
Molecular Weight528.69 g/mol
Exact Mass528.33
IUPAC Name(2S)-4-acetyl-N-[(2R,3S)-1-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-2-hydroxyhex-5-en-3-yl]morpholine-2-carboxamide
SMILESC=CC[C@H](NC(=O)[C@@H]1CN(C(C)=O)CCO1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIInChI=1S/C29H44N4O5/c1-6-8-22(32-26(36)25-18-33(19(2)34)11-12-37-25)24(35)17-30-23-15-29(9-7-10-29)38-27-21(23)13-20(16-31-27)14-28(3,4)5/h6,13,16,22-25,30,35H,1,7-12,14-15,17-18H2,2-5H3,(H,32,36)/t22-,23-,24+,25-/m0/s1
InChIKeyFGLRUCNZVRYVNH-JBXUNAHCSA-N
XLogP2.68
TPSA113.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.69
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-acetyl-N-[(2R,3S)-1-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-2-hydroxyhex-5-en-3-yl]morpholine-2-carboxamide?
The IUPAC name of (2S)-4-acetyl-N-[(2R,3S)-1-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-2-hydroxyhex-5-en-3-yl]morpholine-2-carboxamide (CID 67493732) is (2S)-4-acetyl-N-[(2R,3S)-1-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-2-hydroxyhex-5-en-3-yl]morpholine-2-carboxamide.
What is the SMILES notation for (2S)-4-acetyl-N-[(2R,3S)-1-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-2-hydroxyhex-5-en-3-yl]morpholine-2-carboxamide?
The canonical SMILES for (2S)-4-acetyl-N-[(2R,3S)-1-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-2-hydroxyhex-5-en-3-yl]morpholine-2-carboxamide is C=CC[C@H](NC(=O)[C@@H]1CN(C(C)=O)CCO1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21.
What is the InChIKey of (2S)-4-acetyl-N-[(2R,3S)-1-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-2-hydroxyhex-5-en-3-yl]morpholine-2-carboxamide?
The InChIKey is FGLRUCNZVRYVNH-JBXUNAHCSA-N. The full InChI is InChI=1S/C29H44N4O5/c1-6-8-22(32-26(36)25-18-33(19(2)34)11-12-37-25)24(35)17-30-23-15-29(9-7-10-29)38-27-21(23)13-20(16-31-27)14-28(3,4)5/h6,13,16,22-25,30,35H,1,7-12,14-15,17-18H2,2-5H3,(H,32,36)/t22-,23-,24+,25-/m0/s1.
What are the key properties of (2S)-4-acetyl-N-[(2R,3S)-1-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-2-hydroxyhex-5-en-3-yl]morpholine-2-carboxamide?
(2S)-4-acetyl-N-[(2R,3S)-1-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-2-hydroxyhex-5-en-3-yl]morpholine-2-carboxamide has a molecular weight of 528.69 g/mol, XLogP of 2.68, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-acetyl-N-[(2R,3S)-1-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-2-hydroxyhex-5-en-3-yl]morpholine-2-carboxamide is sourced from PubChem (CID 67493732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).