(3S)-3-[[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino]piperidine-1-carboxylic acid

C23H29N7O5S — CID 134281399

IUPAC(3S)-3-[[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino]piperidine-1-carboxylic acid
SMILESCC(C)c1cnn2c(NCc3cccc(C(=O)N[C@H]4CCCN(C(=O)O)C4)c3)nc(S(C)(=O)=O)nc12
InChIInChI=1S/C23H29N7O5S/c1-14(2)18-12-25-30-19(18)27-22(36(3,34)35)28-21(30)24-11-15-6-4-7-16(10-15)20(31)26-17-8-5-9-29(13-17)23(32)33/h4,6-7,10,12,14,17H,5,8-9,11,13H2,1-3H3,(H,26,31)(H,32,33)(H,24,27,28)/t17-/m0/s1
InChIKeyVTHMGOUDKBWRMT-KRWDZBQOSA-N
MW515.60 g/mol
LogP2.14
Rot. Bonds7

About (3S)-3-[[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino]piperidine-1-carboxylic acid

(3S)-3-[[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino]piperidine-1-carboxylic acid (PubChem CID 134281399) has the molecular formula C23H29N7O5S and a molecular weight of 515.60 g/mol. Its IUPAC name is (3S)-3-[[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino]piperidine-1-carboxylic acid
PubChem CID134281399
Molecular FormulaC23H29N7O5S
Molecular Weight515.60 g/mol
Exact Mass515.20
IUPAC Name(3S)-3-[[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino]piperidine-1-carboxylic acid
SMILESCC(C)c1cnn2c(NCc3cccc(C(=O)N[C@H]4CCCN(C(=O)O)C4)c3)nc(S(C)(=O)=O)nc12
InChIInChI=1S/C23H29N7O5S/c1-14(2)18-12-25-30-19(18)27-22(36(3,34)35)28-21(30)24-11-15-6-4-7-16(10-15)20(31)26-17-8-5-9-29(13-17)23(32)33/h4,6-7,10,12,14,17H,5,8-9,11,13H2,1-3H3,(H,26,31)(H,32,33)(H,24,27,28)/t17-/m0/s1
InChIKeyVTHMGOUDKBWRMT-KRWDZBQOSA-N
XLogP2.14
TPSA158.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.60
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3S)-3-[[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino]piperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino]piperidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino]piperidine-1-carboxylic acid (CID 134281399) is (3S)-3-[[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino]piperidine-1-carboxylic acid is CC(C)c1cnn2c(NCc3cccc(C(=O)N[C@H]4CCCN(C(=O)O)C4)c3)nc(S(C)(=O)=O)nc12.
What is the InChIKey of (3S)-3-[[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino]piperidine-1-carboxylic acid?
The InChIKey is VTHMGOUDKBWRMT-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H29N7O5S/c1-14(2)18-12-25-30-19(18)27-22(36(3,34)35)28-21(30)24-11-15-6-4-7-16(10-15)20(31)26-17-8-5-9-29(13-17)23(32)33/h4,6-7,10,12,14,17H,5,8-9,11,13H2,1-3H3,(H,26,31)(H,32,33)(H,24,27,28)/t17-/m0/s1.
What are the key properties of (3S)-3-[[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino]piperidine-1-carboxylic acid?
(3S)-3-[[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino]piperidine-1-carboxylic acid has a molecular weight of 515.60 g/mol, XLogP of 2.14, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]benzoyl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 134281399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).