N-[(2S,3S)-3-hydroxy-4-[[(4S)-6-[[(2S)-oxolan-2-yl]methyl]spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-phenylbutan-2-yl]-2-methoxyacetamide

C29H39N3O5 — CID 68696069

IUPACN-[(2S,3S)-3-hydroxy-4-[[(4S)-6-[[(2S)-oxolan-2-yl]methyl]spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-phenylbutan-2-yl]-2-methoxyacetamide
SMILESCOCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(C[C@@H]3CCCO3)cc21
InChIInChI=1S/C29H39N3O5/c1-35-19-27(34)32-24(15-20-7-3-2-4-8-20)26(33)18-30-25-16-29(10-6-11-29)37-28-23(25)14-21(17-31-28)13-22-9-5-12-36-22/h2-4,7-8,14,17,22,24-26,30,33H,5-6,9-13,15-16,18-19H2,1H3,(H,32,34)/t22-,24-,25-,26-/m0/s1
InChIKeyKGBBCOHRANKVDH-GKXKVECMSA-N
MW509.65 g/mol
LogP2.87
Rot. Bonds11

About N-[(2S,3S)-3-hydroxy-4-[[(4S)-6-[[(2S)-oxolan-2-yl]methyl]spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-phenylbutan-2-yl]-2-methoxyacetamide

N-[(2S,3S)-3-hydroxy-4-[[(4S)-6-[[(2S)-oxolan-2-yl]methyl]spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-phenylbutan-2-yl]-2-methoxyacetamide (PubChem CID 68696069) has the molecular formula C29H39N3O5 and a molecular weight of 509.65 g/mol. Its IUPAC name is N-[(2S,3S)-3-hydroxy-4-[[(4S)-6-[[(2S)-oxolan-2-yl]methyl]spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-phenylbutan-2-yl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[(2S,3S)-3-hydroxy-4-[[(4S)-6-[[(2S)-oxolan-2-yl]methyl]spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-phenylbutan-2-yl]-2-methoxyacetamide
PubChem CID68696069
Molecular FormulaC29H39N3O5
Molecular Weight509.65 g/mol
Exact Mass509.29
IUPAC NameN-[(2S,3S)-3-hydroxy-4-[[(4S)-6-[[(2S)-oxolan-2-yl]methyl]spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-phenylbutan-2-yl]-2-methoxyacetamide
SMILESCOCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(C[C@@H]3CCCO3)cc21
InChIInChI=1S/C29H39N3O5/c1-35-19-27(34)32-24(15-20-7-3-2-4-8-20)26(33)18-30-25-16-29(10-6-11-29)37-28-23(25)14-21(17-31-28)13-22-9-5-12-36-22/h2-4,7-8,14,17,22,24-26,30,33H,5-6,9-13,15-16,18-19H2,1H3,(H,32,34)/t22-,24-,25-,26-/m0/s1
InChIKeyKGBBCOHRANKVDH-GKXKVECMSA-N
XLogP2.87
TPSA101.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.65
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(2S,3S)-3-hydroxy-4-[[(4S)-6-[[(2S)-oxolan-2-yl]methyl]spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-phenylbutan-2-yl]-2-methoxyacetamide with MolForge

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Launch Full Analysis

Related Compounds

[2-[[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl] N,N-dimethylcarbamate
CID 154156379
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
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-phenylbutan-2-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 68707162
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
N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(4S)-6-(trifluoromethyl)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]-2-methoxyacetamide
CID 154190970
N-[(3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(3-ethynyl-4-fluorophenyl)-3-hydroxybutan-2-yl]-2-methoxyacetamide
CID 25142662
N-[(2S,3R)-4-[[(4S)-6-(cyclopropylmethyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 67305556
N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(5-ethynyl-2-fluorophenyl)-3-hydroxybutan-2-yl]-2-methoxyacetamide
CID 71462851
N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-[2-fluoro-3-(1,3-thiazol-2-yl)phenyl]-3-hydroxybutan-2-yl]-2-methoxyacetamide
CID 71453954
N-[(2S,3R)-1-(4-chlorophenyl)-3-hydroxy-4-[[(4S)-6-(2-methylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]-2-methoxyacetamide;N-[(2S,3R)-3-hydroxy-4-[[(4S)-6-(2-methylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-[4-(1,3-thiazol-2-yl)phenyl]butan-2-yl]-2-methoxyacetamide;tributyl(1,3-thiazol-2-yl)stannane
CID 158964741
(2S)-N-[(2S,3R)-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-thiazol-2-yl)phenyl]butan-2-yl]oxolane-2-carboxamide
CID 67269889
N-[(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]-2-ethoxyacetamide
CID 25141871

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-3-hydroxy-4-[[(4S)-6-[[(2S)-oxolan-2-yl]methyl]spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-phenylbutan-2-yl]-2-methoxyacetamide?
The IUPAC name of N-[(2S,3S)-3-hydroxy-4-[[(4S)-6-[[(2S)-oxolan-2-yl]methyl]spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-phenylbutan-2-yl]-2-methoxyacetamide (CID 68696069) is N-[(2S,3S)-3-hydroxy-4-[[(4S)-6-[[(2S)-oxolan-2-yl]methyl]spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-phenylbutan-2-yl]-2-methoxyacetamide.
What is the SMILES notation for N-[(2S,3S)-3-hydroxy-4-[[(4S)-6-[[(2S)-oxolan-2-yl]methyl]spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-phenylbutan-2-yl]-2-methoxyacetamide?
The canonical SMILES for N-[(2S,3S)-3-hydroxy-4-[[(4S)-6-[[(2S)-oxolan-2-yl]methyl]spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-phenylbutan-2-yl]-2-methoxyacetamide is COCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(C[C@@H]3CCCO3)cc21.
What is the InChIKey of N-[(2S,3S)-3-hydroxy-4-[[(4S)-6-[[(2S)-oxolan-2-yl]methyl]spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-phenylbutan-2-yl]-2-methoxyacetamide?
The InChIKey is KGBBCOHRANKVDH-GKXKVECMSA-N. The full InChI is InChI=1S/C29H39N3O5/c1-35-19-27(34)32-24(15-20-7-3-2-4-8-20)26(33)18-30-25-16-29(10-6-11-29)37-28-23(25)14-21(17-31-28)13-22-9-5-12-36-22/h2-4,7-8,14,17,22,24-26,30,33H,5-6,9-13,15-16,18-19H2,1H3,(H,32,34)/t22-,24-,25-,26-/m0/s1.
What are the key properties of N-[(2S,3S)-3-hydroxy-4-[[(4S)-6-[[(2S)-oxolan-2-yl]methyl]spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-phenylbutan-2-yl]-2-methoxyacetamide?
N-[(2S,3S)-3-hydroxy-4-[[(4S)-6-[[(2S)-oxolan-2-yl]methyl]spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-phenylbutan-2-yl]-2-methoxyacetamide has a molecular weight of 509.65 g/mol, XLogP of 2.87, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-3-hydroxy-4-[[(4S)-6-[[(2S)-oxolan-2-yl]methyl]spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-phenylbutan-2-yl]-2-methoxyacetamide is sourced from PubChem (CID 68696069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).