N-[(2S,3R)-4-[[(4S)-6-cyanospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide

C25H29N3O3 — CID 154299621

IUPACN-[(2S,3R)-4-[[(4S)-6-cyanospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ccc(C#N)cc21
InChIInChI=1S/C25H29N3O3/c1-17(29)28-21(13-18-6-3-2-4-7-18)23(30)16-27-22-14-25(10-5-11-25)31-24-9-8-19(15-26)12-20(22)24/h2-4,6-9,12,21-23,27,30H,5,10-11,13-14,16H2,1H3,(H,28,29)/t21-,22-,23+/m0/s1
InChIKeyYRNBUYPHUOXNQM-RJGXRXQPSA-N
MW419.53 g/mol
LogP3.00
Rot. Bonds7

About N-[(2S,3R)-4-[[(4S)-6-cyanospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide

N-[(2S,3R)-4-[[(4S)-6-cyanospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide (PubChem CID 154299621) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is N-[(2S,3R)-4-[[(4S)-6-cyanospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-[[(4S)-6-cyanospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
PubChem CID154299621
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC NameN-[(2S,3R)-4-[[(4S)-6-cyanospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ccc(C#N)cc21
InChIInChI=1S/C25H29N3O3/c1-17(29)28-21(13-18-6-3-2-4-7-18)23(30)16-27-22-14-25(10-5-11-25)31-24-9-8-19(15-26)12-20(22)24/h2-4,6-9,12,21-23,27,30H,5,10-11,13-14,16H2,1H3,(H,28,29)/t21-,22-,23+/m0/s1
InChIKeyYRNBUYPHUOXNQM-RJGXRXQPSA-N
XLogP3.00
TPSA94.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[(4S)-6-(2,2,2-trifluoroethyl)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide
CID 67304855
N-[(2S,3R)-4-[[(4S)-6-[(2R)-2-fluoropropyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
CID 68698075
N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(4S)-6-pyrrolidin-1-ylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide
CID 154298823
N-[(2S,3R)-3-hydroxy-4-[[(4S)-6-[(2R)-oxolan-2-yl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-1-phenylbutan-2-yl]acetamide
CID 68696994
N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[(4S)-6-thiophen-2-ylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide
CID 68697202
N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]propanamide
CID 16747233
N-[(2S,3R)-1-(3-cyanophenyl)-3-hydroxy-4-[[(4S)-6-(2-methylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide
CID 67270241
N-[(2S,3R)-1-(1-benzyltriazol-4-yl)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 67305637
N-[(2S,3S)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-1,2-oxazole-5-carboxamide
CID 90254860
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-[(2S,3S)-4-[(6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]furan-3-carboxamide
CID 90254774
2-(cyclopropylmethoxy)-N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
CID 154331057

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[[(4S)-6-cyanospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-4-[[(4S)-6-cyanospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide (CID 154299621) is N-[(2S,3R)-4-[[(4S)-6-cyanospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-4-[[(4S)-6-cyanospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-4-[[(4S)-6-cyanospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide is CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ccc(C#N)cc21.
What is the InChIKey of N-[(2S,3R)-4-[[(4S)-6-cyanospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide?
The InChIKey is YRNBUYPHUOXNQM-RJGXRXQPSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-17(29)28-21(13-18-6-3-2-4-7-18)23(30)16-27-22-14-25(10-5-11-25)31-24-9-8-19(15-26)12-20(22)24/h2-4,6-9,12,21-23,27,30H,5,10-11,13-14,16H2,1H3,(H,28,29)/t21-,22-,23+/m0/s1.
What are the key properties of N-[(2S,3R)-4-[[(4S)-6-cyanospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide?
N-[(2S,3R)-4-[[(4S)-6-cyanospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide has a molecular weight of 419.53 g/mol, XLogP of 3.00, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-[[(4S)-6-cyanospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 154299621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).