(2S)-2-[5-[(2S,3R)-2-amino-3-hydroxybutanoyl]-7-cyano-7-methyl-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octan-2-yl]pentanediamide

C23H30N6O5 — CID 171080682

IUPAC(2S)-2-[5-[(2S,3R)-2-amino-3-hydroxybutanoyl]-7-cyano-7-methyl-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octan-2-yl]pentanediamide
SMILESC[C@@H](O)[C@H](N)C(=O)N1C(c2ccccc2)C(C)(C#N)CC12CN([C@@H](CCC(N)=O)C(N)=O)C2=O
InChIInChI=1S/C23H30N6O5/c1-13(30)17(26)20(33)29-18(14-6-4-3-5-7-14)22(2,11-24)10-23(29)12-28(21(23)34)15(19(27)32)8-9-16(25)31/h3-7,13,15,17-18,30H,8-10,12,26H2,1-2H3,(H2,25,31)(H2,27,32)/t13-,15+,17+,18?,22?,23?/m1/s1
InChIKeySJROZFYJVGAWEY-BULWTMMASA-N
MW470.53 g/mol
LogP-1.10
Rot. Bonds8

About (2S)-2-[5-[(2S,3R)-2-amino-3-hydroxybutanoyl]-7-cyano-7-methyl-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octan-2-yl]pentanediamide

(2S)-2-[5-[(2S,3R)-2-amino-3-hydroxybutanoyl]-7-cyano-7-methyl-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octan-2-yl]pentanediamide (PubChem CID 171080682) has the molecular formula C23H30N6O5 and a molecular weight of 470.53 g/mol. Its IUPAC name is (2S)-2-[5-[(2S,3R)-2-amino-3-hydroxybutanoyl]-7-cyano-7-methyl-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octan-2-yl]pentanediamide.

Molecular Properties

Compound Name(2S)-2-[5-[(2S,3R)-2-amino-3-hydroxybutanoyl]-7-cyano-7-methyl-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octan-2-yl]pentanediamide
PubChem CID171080682
Molecular FormulaC23H30N6O5
Molecular Weight470.53 g/mol
Exact Mass470.23
IUPAC Name(2S)-2-[5-[(2S,3R)-2-amino-3-hydroxybutanoyl]-7-cyano-7-methyl-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octan-2-yl]pentanediamide
SMILESC[C@@H](O)[C@H](N)C(=O)N1C(c2ccccc2)C(C)(C#N)CC12CN([C@@H](CCC(N)=O)C(N)=O)C2=O
InChIInChI=1S/C23H30N6O5/c1-13(30)17(26)20(33)29-18(14-6-4-3-5-7-14)22(2,11-24)10-23(29)12-28(21(23)34)15(19(27)32)8-9-16(25)31/h3-7,13,15,17-18,30H,8-10,12,26H2,1-2H3,(H2,25,31)(H2,27,32)/t13-,15+,17+,18?,22?,23?/m1/s1
InChIKeySJROZFYJVGAWEY-BULWTMMASA-N
XLogP-1.10
TPSA196.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 5-1.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[5-[(2S,3R)-2-amino-3-hydroxybutanoyl]-7-cyano-7-methyl-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octan-2-yl]pentanediamide with MolForge

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Related Compounds

5-[(2S,3R)-2-amino-3-hydroxybutanoyl]-7-methyl-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octane-7-carbonitrile
CID 171080551
3-hydroxypropanamide;7-methyl-5-(2-methylpropyl)-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octane-7-carbonitrile
CID 171080818
(2S,3R)-2-[8-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-5-benzyl-3,7-dioxo-2,5,8-triazadispiro[3.1.36.24]undecan-2-yl]-3-hydroxybutanamide
CID 134243988
2-[(4-methoxyphenyl)methyl]-5,7-dimethyl-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octane-7-carbonitrile
CID 171080572
(1R,3R,4R,7R)-3,7,8-trimethyl-6,9-dioxo-4-pyridin-3-yl-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile
CID 118440154
(1S,3S,4S,7S)-3,7,8-trimethyl-6,9-dioxo-4-pyridin-3-yl-5,8-diazatricyclo[5.2.1.01,5]decane-3-carbonitrile
CID 126551536
(2S,3R)-2-[5-[(2S,3R)-2-amino-3-hydroxybutanoyl]-3-oxo-2,5-diazaspiro[3.6]decan-2-yl]-3-hydroxybutanamide
CID 171080731
1-(1-amino-2-phenyl-3-azabicyclo[3.1.0]hexan-3-yl)ethanone
CID 58907313
1-[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 18750421
5-[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]-2-(2-amino-3-methylbutanoyl)-1-phenyl-2,5-diazaspiro[3.4]octan-3-one
CID 58546674
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5-amino-5-oxopentanoic acid
CID 104962783
2-[(4S)-2-methyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]acetamide
CID 97144452

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[(2S,3R)-2-amino-3-hydroxybutanoyl]-7-cyano-7-methyl-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octan-2-yl]pentanediamide?
The IUPAC name of (2S)-2-[5-[(2S,3R)-2-amino-3-hydroxybutanoyl]-7-cyano-7-methyl-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octan-2-yl]pentanediamide (CID 171080682) is (2S)-2-[5-[(2S,3R)-2-amino-3-hydroxybutanoyl]-7-cyano-7-methyl-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octan-2-yl]pentanediamide.
What is the SMILES notation for (2S)-2-[5-[(2S,3R)-2-amino-3-hydroxybutanoyl]-7-cyano-7-methyl-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octan-2-yl]pentanediamide?
The canonical SMILES for (2S)-2-[5-[(2S,3R)-2-amino-3-hydroxybutanoyl]-7-cyano-7-methyl-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octan-2-yl]pentanediamide is C[C@@H](O)[C@H](N)C(=O)N1C(c2ccccc2)C(C)(C#N)CC12CN([C@@H](CCC(N)=O)C(N)=O)C2=O.
What is the InChIKey of (2S)-2-[5-[(2S,3R)-2-amino-3-hydroxybutanoyl]-7-cyano-7-methyl-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octan-2-yl]pentanediamide?
The InChIKey is SJROZFYJVGAWEY-BULWTMMASA-N. The full InChI is InChI=1S/C23H30N6O5/c1-13(30)17(26)20(33)29-18(14-6-4-3-5-7-14)22(2,11-24)10-23(29)12-28(21(23)34)15(19(27)32)8-9-16(25)31/h3-7,13,15,17-18,30H,8-10,12,26H2,1-2H3,(H2,25,31)(H2,27,32)/t13-,15+,17+,18?,22?,23?/m1/s1.
What are the key properties of (2S)-2-[5-[(2S,3R)-2-amino-3-hydroxybutanoyl]-7-cyano-7-methyl-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octan-2-yl]pentanediamide?
(2S)-2-[5-[(2S,3R)-2-amino-3-hydroxybutanoyl]-7-cyano-7-methyl-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octan-2-yl]pentanediamide has a molecular weight of 470.53 g/mol, XLogP of -1.10, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-[(2S,3R)-2-amino-3-hydroxybutanoyl]-7-cyano-7-methyl-3-oxo-6-phenyl-2,5-diazaspiro[3.4]octan-2-yl]pentanediamide is sourced from PubChem (CID 171080682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).