(2S)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

C28H32N6O5S — CID 11757623

IUPAC(2S)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
SMILESCc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c2ccc3c(cnn3CCCNc3ccccn3)c2)C(=O)O)c(C)c1
InChIInChI=1S/C28H32N6O5S/c1-18-13-19(2)26(20(3)14-18)40(38,39)33-23(28(36)37)17-31-27(35)21-8-9-24-22(15-21)16-32-34(24)12-6-11-30-25-7-4-5-10-29-25/h4-5,7-10,13-16,23,33H,6,11-12,17H2,1-3H3,(H,29,30)(H,31,35)(H,36,37)/t23-/m0/s1
InChIKeyBDSVWPXYUWYWIQ-QHCPKHFHSA-N
MW564.67 g/mol
LogP3.02
Rot. Bonds12

About (2S)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

(2S)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (PubChem CID 11757623) has the molecular formula C28H32N6O5S and a molecular weight of 564.67 g/mol. Its IUPAC name is (2S)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
PubChem CID11757623
Molecular FormulaC28H32N6O5S
Molecular Weight564.67 g/mol
Exact Mass564.22
IUPAC Name(2S)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
SMILESCc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c2ccc3c(cnn3CCCNc3ccccn3)c2)C(=O)O)c(C)c1
InChIInChI=1S/C28H32N6O5S/c1-18-13-19(2)26(20(3)14-18)40(38,39)33-23(28(36)37)17-31-27(35)21-8-9-24-22(15-21)16-32-34(24)12-6-11-30-25-7-4-5-10-29-25/h4-5,7-10,13-16,23,33H,6,11-12,17H2,1-3H3,(H,29,30)(H,31,35)(H,36,37)/t23-/m0/s1
InChIKeyBDSVWPXYUWYWIQ-QHCPKHFHSA-N
XLogP3.02
TPSA155.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.67
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 (2S)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of (2S)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (CID 11757623) is (2S)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c2ccc3c(cnn3CCCNc3ccccn3)c2)C(=O)O)c(C)c1.
What is the InChIKey of (2S)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The InChIKey is BDSVWPXYUWYWIQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H32N6O5S/c1-18-13-19(2)26(20(3)14-18)40(38,39)33-23(28(36)37)17-31-27(35)21-8-9-24-22(15-21)16-32-34(24)12-6-11-30-25-7-4-5-10-29-25/h4-5,7-10,13-16,23,33H,6,11-12,17H2,1-3H3,(H,29,30)(H,31,35)(H,36,37)/t23-/m0/s1.
What are the key properties of (2S)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
(2S)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 564.67 g/mol, XLogP of 3.02, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 11757623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).