3-[[(2S)-2-[[1-(4-cyanobutyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]propanoic acid

C22H29N5O4 — CID 68893087

IUPAC3-[[(2S)-2-[[1-(4-cyanobutyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]propanoic acid
SMILESCC(C)(C)[C@H](NC(=O)c1nn(CCCCC#N)c2ccccc12)C(=O)NCCC(=O)O
InChIInChI=1S/C22H29N5O4/c1-22(2,3)19(21(31)24-13-11-17(28)29)25-20(30)18-15-9-5-6-10-16(15)27(26-18)14-8-4-7-12-23/h5-6,9-10,19H,4,7-8,11,13-14H2,1-3H3,(H,24,31)(H,25,30)(H,28,29)/t19-/m1/s1
InChIKeyAQJWMKUEMRMMLF-LJQANCHMSA-N
MW427.51 g/mol
LogP2.47
Rot. Bonds10

About 3-[[(2S)-2-[[1-(4-cyanobutyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]propanoic acid

3-[[(2S)-2-[[1-(4-cyanobutyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]propanoic acid (PubChem CID 68893087) has the molecular formula C22H29N5O4 and a molecular weight of 427.51 g/mol. Its IUPAC name is 3-[[(2S)-2-[[1-(4-cyanobutyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-[[1-(4-cyanobutyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]propanoic acid
PubChem CID68893087
Molecular FormulaC22H29N5O4
Molecular Weight427.51 g/mol
Exact Mass427.22
IUPAC Name3-[[(2S)-2-[[1-(4-cyanobutyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]propanoic acid
SMILESCC(C)(C)[C@H](NC(=O)c1nn(CCCCC#N)c2ccccc12)C(=O)NCCC(=O)O
InChIInChI=1S/C22H29N5O4/c1-22(2,3)19(21(31)24-13-11-17(28)29)25-20(30)18-15-9-5-6-10-16(15)27(26-18)14-8-4-7-12-23/h5-6,9-10,19H,4,7-8,11,13-14H2,1-3H3,(H,24,31)(H,25,30)(H,28,29)/t19-/m1/s1
InChIKeyAQJWMKUEMRMMLF-LJQANCHMSA-N
XLogP2.47
TPSA137.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-[[1-(4-cyanobutyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]propanoic acid?
The IUPAC name of 3-[[(2S)-2-[[1-(4-cyanobutyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]propanoic acid (CID 68893087) is 3-[[(2S)-2-[[1-(4-cyanobutyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(2S)-2-[[1-(4-cyanobutyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(2S)-2-[[1-(4-cyanobutyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]propanoic acid is CC(C)(C)[C@H](NC(=O)c1nn(CCCCC#N)c2ccccc12)C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[(2S)-2-[[1-(4-cyanobutyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]propanoic acid?
The InChIKey is AQJWMKUEMRMMLF-LJQANCHMSA-N. The full InChI is InChI=1S/C22H29N5O4/c1-22(2,3)19(21(31)24-13-11-17(28)29)25-20(30)18-15-9-5-6-10-16(15)27(26-18)14-8-4-7-12-23/h5-6,9-10,19H,4,7-8,11,13-14H2,1-3H3,(H,24,31)(H,25,30)(H,28,29)/t19-/m1/s1.
What are the key properties of 3-[[(2S)-2-[[1-(4-cyanobutyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]propanoic acid?
3-[[(2S)-2-[[1-(4-cyanobutyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]propanoic acid has a molecular weight of 427.51 g/mol, XLogP of 2.47, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-[[1-(4-cyanobutyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]propanoic acid is sourced from PubChem (CID 68893087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).