(2S)-3-(2,3-dihydrothiophene-5-carbonylamino)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid

C23H26N6O4S2 — CID 88931087

IUPAC(2S)-3-(2,3-dihydrothiophene-5-carbonylamino)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid
SMILESCc1nc(NCCCc2cccc3[nH]ncc23)sc1C(=O)N[C@@H](CNC(=O)C1=CCCS1)C(=O)O
InChIInChI=1S/C23H26N6O4S2/c1-13-19(21(31)28-17(22(32)33)12-25-20(30)18-8-4-10-34-18)35-23(27-13)24-9-3-6-14-5-2-7-16-15(14)11-26-29-16/h2,5,7-8,11,17H,3-4,6,9-10,12H2,1H3,(H,24,27)(H,25,30)(H,26,29)(H,28,31)(H,32,33)/t17-/m0/s1
InChIKeyCNNRHONFTIHLKW-KRWDZBQOSA-N
MW514.63 g/mol
LogP2.69
Rot. Bonds11

About (2S)-3-(2,3-dihydrothiophene-5-carbonylamino)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid

(2S)-3-(2,3-dihydrothiophene-5-carbonylamino)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid (PubChem CID 88931087) has the molecular formula C23H26N6O4S2 and a molecular weight of 514.63 g/mol. Its IUPAC name is (2S)-3-(2,3-dihydrothiophene-5-carbonylamino)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(2,3-dihydrothiophene-5-carbonylamino)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid
PubChem CID88931087
Molecular FormulaC23H26N6O4S2
Molecular Weight514.63 g/mol
Exact Mass514.15
IUPAC Name(2S)-3-(2,3-dihydrothiophene-5-carbonylamino)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid
SMILESCc1nc(NCCCc2cccc3[nH]ncc23)sc1C(=O)N[C@@H](CNC(=O)C1=CCCS1)C(=O)O
InChIInChI=1S/C23H26N6O4S2/c1-13-19(21(31)28-17(22(32)33)12-25-20(30)18-8-4-10-34-18)35-23(27-13)24-9-3-6-14-5-2-7-16-15(14)11-26-29-16/h2,5,7-8,11,17H,3-4,6,9-10,12H2,1H3,(H,24,27)(H,25,30)(H,26,29)(H,28,31)(H,32,33)/t17-/m0/s1
InChIKeyCNNRHONFTIHLKW-KRWDZBQOSA-N
XLogP2.69
TPSA149.10 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 52.69
H-Bond Donors ≤ 55
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-(2,3-dihydrothiophene-5-carbonylamino)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(2,3-dihydrothiophene-5-carbonylamino)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid (CID 88931087) is (2S)-3-(2,3-dihydrothiophene-5-carbonylamino)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(2,3-dihydrothiophene-5-carbonylamino)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(2,3-dihydrothiophene-5-carbonylamino)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid is Cc1nc(NCCCc2cccc3[nH]ncc23)sc1C(=O)N[C@@H](CNC(=O)C1=CCCS1)C(=O)O.
What is the InChIKey of (2S)-3-(2,3-dihydrothiophene-5-carbonylamino)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid?
The InChIKey is CNNRHONFTIHLKW-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H26N6O4S2/c1-13-19(21(31)28-17(22(32)33)12-25-20(30)18-8-4-10-34-18)35-23(27-13)24-9-3-6-14-5-2-7-16-15(14)11-26-29-16/h2,5,7-8,11,17H,3-4,6,9-10,12H2,1H3,(H,24,27)(H,25,30)(H,26,29)(H,28,31)(H,32,33)/t17-/m0/s1.
What are the key properties of (2S)-3-(2,3-dihydrothiophene-5-carbonylamino)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid?
(2S)-3-(2,3-dihydrothiophene-5-carbonylamino)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid has a molecular weight of 514.63 g/mol, XLogP of 2.69, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2,3-dihydrothiophene-5-carbonylamino)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 88931087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).