(2S,3S)-2-[[3-(3-chloro-4-cyano-2-methylphenyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-9-carbonyl]amino]-3-methylpentanoic acid

C22H25ClN5O5+ — CID 87983635

IUPAC(2S,3S)-2-[[3-(3-chloro-4-cyano-2-methylphenyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-9-carbonyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)C1CN2CC3C(=O)N(c4ccc(C#N)c(Cl)c4C)C(=O)[N+]13C2)C(=O)O
InChIInChI=1S/C22H24ClN5O5/c1-4-11(2)18(21(31)32)25-19(29)15-8-26-9-16-20(30)27(22(33)28(15,16)10-26)14-6-5-13(7-24)17(23)12(14)3/h5-6,11,15-16,18H,4,8-10H2,1-3H3,(H-,25,29,31,32)/p+1/t11-,15?,16?,18-,28?/m0/s1
InChIKeyNCYURGBBJQYHHW-PQMFRJLCSA-O
MW474.93 g/mol
LogP1.44
Rot. Bonds6

About (2S,3S)-2-[[3-(3-chloro-4-cyano-2-methylphenyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-9-carbonyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[3-(3-chloro-4-cyano-2-methylphenyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-9-carbonyl]amino]-3-methylpentanoic acid (PubChem CID 87983635) has the molecular formula C22H25ClN5O5+ and a molecular weight of 474.93 g/mol. Its IUPAC name is (2S,3S)-2-[[3-(3-chloro-4-cyano-2-methylphenyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-9-carbonyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[3-(3-chloro-4-cyano-2-methylphenyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-9-carbonyl]amino]-3-methylpentanoic acid
PubChem CID87983635
Molecular FormulaC22H25ClN5O5+
Molecular Weight474.93 g/mol
Exact Mass474.15
IUPAC Name(2S,3S)-2-[[3-(3-chloro-4-cyano-2-methylphenyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-9-carbonyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)C1CN2CC3C(=O)N(c4ccc(C#N)c(Cl)c4C)C(=O)[N+]13C2)C(=O)O
InChIInChI=1S/C22H24ClN5O5/c1-4-11(2)18(21(31)32)25-19(29)15-8-26-9-16-20(30)27(22(33)28(15,16)10-26)14-6-5-13(7-24)17(23)12(14)3/h5-6,11,15-16,18H,4,8-10H2,1-3H3,(H-,25,29,31,32)/p+1/t11-,15?,16?,18-,28?/m0/s1
InChIKeyNCYURGBBJQYHHW-PQMFRJLCSA-O
XLogP1.44
TPSA130.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.93
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (2S,3S)-2-[[3-(3-chloro-4-cyano-2-methylphenyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-9-carbonyl]amino]-3-methylpentanoic acid with MolForge

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Related Compounds

2-chloro-4-[9-[2-(4-chlorophenoxy)acetyl]-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]-3-methylbenzonitrile
CID 87982770
4-[9-(3-methylbenzoyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile
CID 87983203
3-(8-cyanoquinolin-5-yl)-N-(3-morpholin-4-ylpropyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-9-carbothioamide
CID 87982929
2-chloro-3-methyl-4-[(1R,6R)-8-(2-methylpropanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]benzonitrile
CID 58595583
3-(1-cyanoisoquinolin-4-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-9-carbothioamide
CID 87982967
4-[9-[1-(4-chlorophenyl)cyclopentanecarbonyl]-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile
CID 87982928
(1S,6S,7S)-4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylic acid
CID 23599068
4-[9-(3,5-difluorobenzoyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decan-3-yl]isoquinoline-1-carbonitrile
CID 87982936
N'-acetyl-1-(3-chloro-4-cyano-2-methylphenyl)pyrrolidine-2-carbohydrazide
CID 59511948
2-chloro-4-[(2S,3R)-2-ethyl-3-hydroxy-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile
CID 59557001
2-chloro-4-[(7R)-1,3-dioxo-7-propan-2-yloxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-3-methylbenzonitrile
CID 176554564
2-chloro-4-[(1R,6S)-8-(2,2-diphenylacetyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile
CID 71051541

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[3-(3-chloro-4-cyano-2-methylphenyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-9-carbonyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[3-(3-chloro-4-cyano-2-methylphenyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-9-carbonyl]amino]-3-methylpentanoic acid (CID 87983635) is (2S,3S)-2-[[3-(3-chloro-4-cyano-2-methylphenyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-9-carbonyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[3-(3-chloro-4-cyano-2-methylphenyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-9-carbonyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[3-(3-chloro-4-cyano-2-methylphenyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-9-carbonyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)C1CN2CC3C(=O)N(c4ccc(C#N)c(Cl)c4C)C(=O)[N+]13C2)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[3-(3-chloro-4-cyano-2-methylphenyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-9-carbonyl]amino]-3-methylpentanoic acid?
The InChIKey is NCYURGBBJQYHHW-PQMFRJLCSA-O. The full InChI is InChI=1S/C22H24ClN5O5/c1-4-11(2)18(21(31)32)25-19(29)15-8-26-9-16-20(30)27(22(33)28(15,16)10-26)14-6-5-13(7-24)17(23)12(14)3/h5-6,11,15-16,18H,4,8-10H2,1-3H3,(H-,25,29,31,32)/p+1/t11-,15?,16?,18-,28?/m0/s1.
What are the key properties of (2S,3S)-2-[[3-(3-chloro-4-cyano-2-methylphenyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-9-carbonyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[3-(3-chloro-4-cyano-2-methylphenyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-9-carbonyl]amino]-3-methylpentanoic acid has a molecular weight of 474.93 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[3-(3-chloro-4-cyano-2-methylphenyl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-9-carbonyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 87983635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).