(2S,5S)-5-[(1-ethylindazole-3-carbonyl)amino]-2-[(4-hydroxyoxan-4-yl)methyl]piperidine-1-carboxylic acid

C22H30N4O5 — CID 67270549

IUPAC(2S,5S)-5-[(1-ethylindazole-3-carbonyl)amino]-2-[(4-hydroxyoxan-4-yl)methyl]piperidine-1-carboxylic acid
SMILESCCn1nc(C(=O)N[C@H]2CC[C@@H](CC3(O)CCOCC3)N(C(=O)O)C2)c2ccccc21
InChIInChI=1S/C22H30N4O5/c1-2-26-18-6-4-3-5-17(18)19(24-26)20(27)23-15-7-8-16(25(14-15)21(28)29)13-22(30)9-11-31-12-10-22/h3-6,15-16,30H,2,7-14H2,1H3,(H,23,27)(H,28,29)/t15-,16-/m0/s1
InChIKeyOAOFDISNZRFWBZ-HOTGVXAUSA-N
MW430.51 g/mol
LogP2.23
Rot. Bonds5

About (2S,5S)-5-[(1-ethylindazole-3-carbonyl)amino]-2-[(4-hydroxyoxan-4-yl)methyl]piperidine-1-carboxylic acid

(2S,5S)-5-[(1-ethylindazole-3-carbonyl)amino]-2-[(4-hydroxyoxan-4-yl)methyl]piperidine-1-carboxylic acid (PubChem CID 67270549) has the molecular formula C22H30N4O5 and a molecular weight of 430.51 g/mol. Its IUPAC name is (2S,5S)-5-[(1-ethylindazole-3-carbonyl)amino]-2-[(4-hydroxyoxan-4-yl)methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,5S)-5-[(1-ethylindazole-3-carbonyl)amino]-2-[(4-hydroxyoxan-4-yl)methyl]piperidine-1-carboxylic acid
PubChem CID67270549
Molecular FormulaC22H30N4O5
Molecular Weight430.51 g/mol
Exact Mass430.22
IUPAC Name(2S,5S)-5-[(1-ethylindazole-3-carbonyl)amino]-2-[(4-hydroxyoxan-4-yl)methyl]piperidine-1-carboxylic acid
SMILESCCn1nc(C(=O)N[C@H]2CC[C@@H](CC3(O)CCOCC3)N(C(=O)O)C2)c2ccccc21
InChIInChI=1S/C22H30N4O5/c1-2-26-18-6-4-3-5-17(18)19(24-26)20(27)23-15-7-8-16(25(14-15)21(28)29)13-22(30)9-11-31-12-10-22/h3-6,15-16,30H,2,7-14H2,1H3,(H,23,27)(H,28,29)/t15-,16-/m0/s1
InChIKeyOAOFDISNZRFWBZ-HOTGVXAUSA-N
XLogP2.23
TPSA116.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-[(1-ethylindazole-3-carbonyl)amino]-2-[(4-hydroxyoxan-4-yl)methyl]piperidine-1-carboxylic acid?
The IUPAC name of (2S,5S)-5-[(1-ethylindazole-3-carbonyl)amino]-2-[(4-hydroxyoxan-4-yl)methyl]piperidine-1-carboxylic acid (CID 67270549) is (2S,5S)-5-[(1-ethylindazole-3-carbonyl)amino]-2-[(4-hydroxyoxan-4-yl)methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for (2S,5S)-5-[(1-ethylindazole-3-carbonyl)amino]-2-[(4-hydroxyoxan-4-yl)methyl]piperidine-1-carboxylic acid?
The canonical SMILES for (2S,5S)-5-[(1-ethylindazole-3-carbonyl)amino]-2-[(4-hydroxyoxan-4-yl)methyl]piperidine-1-carboxylic acid is CCn1nc(C(=O)N[C@H]2CC[C@@H](CC3(O)CCOCC3)N(C(=O)O)C2)c2ccccc21.
What is the InChIKey of (2S,5S)-5-[(1-ethylindazole-3-carbonyl)amino]-2-[(4-hydroxyoxan-4-yl)methyl]piperidine-1-carboxylic acid?
The InChIKey is OAOFDISNZRFWBZ-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H30N4O5/c1-2-26-18-6-4-3-5-17(18)19(24-26)20(27)23-15-7-8-16(25(14-15)21(28)29)13-22(30)9-11-31-12-10-22/h3-6,15-16,30H,2,7-14H2,1H3,(H,23,27)(H,28,29)/t15-,16-/m0/s1.
What are the key properties of (2S,5S)-5-[(1-ethylindazole-3-carbonyl)amino]-2-[(4-hydroxyoxan-4-yl)methyl]piperidine-1-carboxylic acid?
(2S,5S)-5-[(1-ethylindazole-3-carbonyl)amino]-2-[(4-hydroxyoxan-4-yl)methyl]piperidine-1-carboxylic acid has a molecular weight of 430.51 g/mol, XLogP of 2.23, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-[(1-ethylindazole-3-carbonyl)amino]-2-[(4-hydroxyoxan-4-yl)methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 67270549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).