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

C24H30N6O5 — CID 18660413

IUPAC(2S)-2-(2-methylpropoxycarbonylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid
SMILESCC(C)COC(=O)N[C@@H](CNC(=O)c1ccc2c(cnn2CCCNc2ccccn2)c1)C(=O)O
InChIInChI=1S/C24H30N6O5/c1-16(2)15-35-24(34)29-19(23(32)33)14-27-22(31)17-7-8-20-18(12-17)13-28-30(20)11-5-10-26-21-6-3-4-9-25-21/h3-4,6-9,12-13,16,19H,5,10-11,14-15H2,1-2H3,(H,25,26)(H,27,31)(H,29,34)(H,32,33)/t19-/m0/s1
InChIKeyATGWUXNOESKDRM-IBGZPJMESA-N
MW482.54 g/mol
LogP2.50
Rot. Bonds12

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

(2S)-2-(2-methylpropoxycarbonylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid (PubChem CID 18660413) has the molecular formula C24H30N6O5 and a molecular weight of 482.54 g/mol. Its IUPAC name is (2S)-2-(2-methylpropoxycarbonylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-methylpropoxycarbonylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid
PubChem CID18660413
Molecular FormulaC24H30N6O5
Molecular Weight482.54 g/mol
Exact Mass482.23
IUPAC Name(2S)-2-(2-methylpropoxycarbonylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid
SMILESCC(C)COC(=O)N[C@@H](CNC(=O)c1ccc2c(cnn2CCCNc2ccccn2)c1)C(=O)O
InChIInChI=1S/C24H30N6O5/c1-16(2)15-35-24(34)29-19(23(32)33)14-27-22(31)17-7-8-20-18(12-17)13-28-30(20)11-5-10-26-21-6-3-4-9-25-21/h3-4,6-9,12-13,16,19H,5,10-11,14-15H2,1-2H3,(H,25,26)(H,27,31)(H,29,34)(H,32,33)/t19-/m0/s1
InChIKeyATGWUXNOESKDRM-IBGZPJMESA-N
XLogP2.50
TPSA147.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 52.50
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)-2-(2-methylpropoxycarbonylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-(2-methylpropoxycarbonylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid (CID 18660413) is (2S)-2-(2-methylpropoxycarbonylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-(2-methylpropoxycarbonylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-(2-methylpropoxycarbonylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid is CC(C)COC(=O)N[C@@H](CNC(=O)c1ccc2c(cnn2CCCNc2ccccn2)c1)C(=O)O.
What is the InChIKey of (2S)-2-(2-methylpropoxycarbonylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid?
The InChIKey is ATGWUXNOESKDRM-IBGZPJMESA-N. The full InChI is InChI=1S/C24H30N6O5/c1-16(2)15-35-24(34)29-19(23(32)33)14-27-22(31)17-7-8-20-18(12-17)13-28-30(20)11-5-10-26-21-6-3-4-9-25-21/h3-4,6-9,12-13,16,19H,5,10-11,14-15H2,1-2H3,(H,25,26)(H,27,31)(H,29,34)(H,32,33)/t19-/m0/s1.
What are the key properties of (2S)-2-(2-methylpropoxycarbonylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid?
(2S)-2-(2-methylpropoxycarbonylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid has a molecular weight of 482.54 g/mol, XLogP of 2.50, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-methylpropoxycarbonylamino)-3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 18660413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).