3-(pyridin-2-ylamino)propyl (2S)-2-(cyclohexanecarbonylamino)-3-(1H-indazole-5-carbonylamino)propanoate

C26H32N6O4 — CID 67661253

IUPAC3-(pyridin-2-ylamino)propyl (2S)-2-(cyclohexanecarbonylamino)-3-(1H-indazole-5-carbonylamino)propanoate
SMILESO=C(NC[C@H](NC(=O)C1CCCCC1)C(=O)OCCCNc1ccccn1)c1ccc2[nH]ncc2c1
InChIInChI=1S/C26H32N6O4/c33-24(19-10-11-21-20(15-19)16-30-32-21)29-17-22(31-25(34)18-7-2-1-3-8-18)26(35)36-14-6-13-28-23-9-4-5-12-27-23/h4-5,9-12,15-16,18,22H,1-3,6-8,13-14,17H2,(H,27,28)(H,29,33)(H,30,32)(H,31,34)/t22-/m0/s1
InChIKeyRCKPZYYTANARAW-QFIPXVFZSA-N
MW492.58 g/mol
LogP2.80
Rot. Bonds11

About 3-(pyridin-2-ylamino)propyl (2S)-2-(cyclohexanecarbonylamino)-3-(1H-indazole-5-carbonylamino)propanoate

3-(pyridin-2-ylamino)propyl (2S)-2-(cyclohexanecarbonylamino)-3-(1H-indazole-5-carbonylamino)propanoate (PubChem CID 67661253) has the molecular formula C26H32N6O4 and a molecular weight of 492.58 g/mol. Its IUPAC name is 3-(pyridin-2-ylamino)propyl (2S)-2-(cyclohexanecarbonylamino)-3-(1H-indazole-5-carbonylamino)propanoate.

Molecular Properties

Compound Name3-(pyridin-2-ylamino)propyl (2S)-2-(cyclohexanecarbonylamino)-3-(1H-indazole-5-carbonylamino)propanoate
PubChem CID67661253
Molecular FormulaC26H32N6O4
Molecular Weight492.58 g/mol
Exact Mass492.25
IUPAC Name3-(pyridin-2-ylamino)propyl (2S)-2-(cyclohexanecarbonylamino)-3-(1H-indazole-5-carbonylamino)propanoate
SMILESO=C(NC[C@H](NC(=O)C1CCCCC1)C(=O)OCCCNc1ccccn1)c1ccc2[nH]ncc2c1
InChIInChI=1S/C26H32N6O4/c33-24(19-10-11-21-20(15-19)16-30-32-21)29-17-22(31-25(34)18-7-2-1-3-8-18)26(35)36-14-6-13-28-23-9-4-5-12-27-23/h4-5,9-12,15-16,18,22H,1-3,6-8,13-14,17H2,(H,27,28)(H,29,33)(H,30,32)(H,31,34)/t22-/m0/s1
InChIKeyRCKPZYYTANARAW-QFIPXVFZSA-N
XLogP2.80
TPSA138.10 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(cyclohexanecarbonylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid
CID 18660411
3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl 3-(1H-indazole-5-carbonylamino)-2-(phenylmethoxycarbonylamino)propanoate
CID 67660729
3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl 3-(1H-indazole-6-carbonylamino)-2-(phenylmethoxycarbonylamino)propanoate
CID 67660511
3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl 2-[(2,6-dimethylphenyl)sulfonylamino]-3-(1H-indazole-5-carbonylamino)propanoate
CID 67660602
3-(pyridin-2-ylamino)propyl 2-[(2,6-dimethylphenyl)sulfonylamino]-3-(1H-indazole-4-carbonylamino)propanoate
CID 67660730
N-[(2S)-2-(cyclohexylmethyl)-3-hydroxypropyl]-1H-indazole-5-carboxamide
CID 124743745
N-(3-propan-2-yloxypropyl)-1H-indazole-5-carboxamide
CID 110485437
N-(2-phenylethyl)-1H-indazole-5-carboxamide
CID 22933558
2-(2-phenylprop-2-enoylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid
CID 70245971
N-(2-hydroxy-4,4-dimethylpentyl)-1H-indazole-5-carboxamide
CID 103719083
N-(2-amino-2-oxoethyl)-1H-indazole-5-carboxamide
CID 63929072
N-[4-(pyridin-2-ylamino)butyl]pyrrolidine-3-carboxamide;dihydrochloride
CID 119874720

Frequently Asked Questions

What is the IUPAC name of 3-(pyridin-2-ylamino)propyl (2S)-2-(cyclohexanecarbonylamino)-3-(1H-indazole-5-carbonylamino)propanoate?
The IUPAC name of 3-(pyridin-2-ylamino)propyl (2S)-2-(cyclohexanecarbonylamino)-3-(1H-indazole-5-carbonylamino)propanoate (CID 67661253) is 3-(pyridin-2-ylamino)propyl (2S)-2-(cyclohexanecarbonylamino)-3-(1H-indazole-5-carbonylamino)propanoate.
What is the SMILES notation for 3-(pyridin-2-ylamino)propyl (2S)-2-(cyclohexanecarbonylamino)-3-(1H-indazole-5-carbonylamino)propanoate?
The canonical SMILES for 3-(pyridin-2-ylamino)propyl (2S)-2-(cyclohexanecarbonylamino)-3-(1H-indazole-5-carbonylamino)propanoate is O=C(NC[C@H](NC(=O)C1CCCCC1)C(=O)OCCCNc1ccccn1)c1ccc2[nH]ncc2c1.
What is the InChIKey of 3-(pyridin-2-ylamino)propyl (2S)-2-(cyclohexanecarbonylamino)-3-(1H-indazole-5-carbonylamino)propanoate?
The InChIKey is RCKPZYYTANARAW-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H32N6O4/c33-24(19-10-11-21-20(15-19)16-30-32-21)29-17-22(31-25(34)18-7-2-1-3-8-18)26(35)36-14-6-13-28-23-9-4-5-12-27-23/h4-5,9-12,15-16,18,22H,1-3,6-8,13-14,17H2,(H,27,28)(H,29,33)(H,30,32)(H,31,34)/t22-/m0/s1.
What are the key properties of 3-(pyridin-2-ylamino)propyl (2S)-2-(cyclohexanecarbonylamino)-3-(1H-indazole-5-carbonylamino)propanoate?
3-(pyridin-2-ylamino)propyl (2S)-2-(cyclohexanecarbonylamino)-3-(1H-indazole-5-carbonylamino)propanoate has a molecular weight of 492.58 g/mol, XLogP of 2.80, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyridin-2-ylamino)propyl (2S)-2-(cyclohexanecarbonylamino)-3-(1H-indazole-5-carbonylamino)propanoate is sourced from PubChem (CID 67661253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).