(2S)-2-(cyclohexanecarbonylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid

C26H32N6O4 — CID 18660411

IUPAC(2S)-2-(cyclohexanecarbonylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid
SMILESO=C(NC[C@H](NC(=O)C1CCCCC1)C(=O)O)c1ccc2c(cnn2CCCNc2ccccn2)c1
InChIInChI=1S/C26H32N6O4/c33-24(29-17-21(26(35)36)31-25(34)18-7-2-1-3-8-18)19-10-11-22-20(15-19)16-30-32(22)14-6-13-28-23-9-4-5-12-27-23/h4-5,9-12,15-16,18,21H,1-3,6-8,13-14,17H2,(H,27,28)(H,29,33)(H,31,34)(H,35,36)/t21-/m0/s1
InChIKeyJBKBHJUMIKYNCB-NRFANRHFSA-N
MW492.58 g/mol
LogP2.81
Rot. Bonds11

About (2S)-2-(cyclohexanecarbonylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid

(2S)-2-(cyclohexanecarbonylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid (PubChem CID 18660411) has the molecular formula C26H32N6O4 and a molecular weight of 492.58 g/mol. Its IUPAC name is (2S)-2-(cyclohexanecarbonylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(cyclohexanecarbonylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid
PubChem CID18660411
Molecular FormulaC26H32N6O4
Molecular Weight492.58 g/mol
Exact Mass492.25
IUPAC Name(2S)-2-(cyclohexanecarbonylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid
SMILESO=C(NC[C@H](NC(=O)C1CCCCC1)C(=O)O)c1ccc2c(cnn2CCCNc2ccccn2)c1
InChIInChI=1S/C26H32N6O4/c33-24(29-17-21(26(35)36)31-25(34)18-7-2-1-3-8-18)19-10-11-22-20(15-19)16-30-32(22)14-6-13-28-23-9-4-5-12-27-23/h4-5,9-12,15-16,18,21H,1-3,6-8,13-14,17H2,(H,27,28)(H,29,33)(H,31,34)(H,35,36)/t21-/m0/s1
InChIKeyJBKBHJUMIKYNCB-NRFANRHFSA-N
XLogP2.81
TPSA138.24 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 ≤ 52.81
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

2-(2-phenylprop-2-enoylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid
CID 70245971
3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 22006718
3-(pyridin-2-ylamino)propyl (2S)-2-(cyclohexanecarbonylamino)-3-(1H-indazole-5-carbonylamino)propanoate
CID 67661253
(2S)-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 59978259
2-(phenylmethoxycarbonylamino)-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoic acid
CID 20707264
methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoate
CID 59974060
N-[3-(5-nitroindazol-1-yl)propyl]pyridin-2-amine
CID 10518107
2-[(2,6-dimethylphenyl)sulfonylamino]-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-4-carbonyl]amino]propanoic acid
CID 22006664
3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(4-pentylphenyl)sulfonylamino]propanoic acid
CID 142064707
tert-butyl (2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoate
CID 18660427
tert-butyl (2S)-2-(benzenesulfonamido)-3-[[1-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoate;hydrochloride
CID 18660429
2-(cyclopentanecarbonylamino)-3-pyridin-2-ylpropanoic acid
CID 166247442

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyclohexanecarbonylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-(cyclohexanecarbonylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid (CID 18660411) is (2S)-2-(cyclohexanecarbonylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-(cyclohexanecarbonylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-(cyclohexanecarbonylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid is O=C(NC[C@H](NC(=O)C1CCCCC1)C(=O)O)c1ccc2c(cnn2CCCNc2ccccn2)c1.
What is the InChIKey of (2S)-2-(cyclohexanecarbonylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid?
The InChIKey is JBKBHJUMIKYNCB-NRFANRHFSA-N. The full InChI is InChI=1S/C26H32N6O4/c33-24(29-17-21(26(35)36)31-25(34)18-7-2-1-3-8-18)19-10-11-22-20(15-19)16-30-32(22)14-6-13-28-23-9-4-5-12-27-23/h4-5,9-12,15-16,18,21H,1-3,6-8,13-14,17H2,(H,27,28)(H,29,33)(H,31,34)(H,35,36)/t21-/m0/s1.
What are the key properties of (2S)-2-(cyclohexanecarbonylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid?
(2S)-2-(cyclohexanecarbonylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid has a molecular weight of 492.58 g/mol, XLogP of 2.81, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(cyclohexanecarbonylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 18660411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).