4-[2-[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]-4-oxobutanoic acid

C21H29N5O6S2 — CID 164520061

IUPAC4-[2-[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)NCCCNC(=O)c1csc(-c2csc(CCNC(=O)CCC(=O)O)n2)n1
InChIInChI=1S/C21H29N5O6S2/c1-21(2,3)32-20(31)24-9-4-8-23-18(30)13-11-34-19(26-13)14-12-33-16(25-14)7-10-22-15(27)5-6-17(28)29/h11-12H,4-10H2,1-3H3,(H,22,27)(H,23,30)(H,24,31)(H,28,29)
InChIKeyCWQZEFGBVUCUTJ-UHFFFAOYSA-N
MW511.63 g/mol
LogP2.43
Rot. Bonds12

About 4-[2-[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]-4-oxobutanoic acid

4-[2-[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]-4-oxobutanoic acid (PubChem CID 164520061) has the molecular formula C21H29N5O6S2 and a molecular weight of 511.63 g/mol. Its IUPAC name is 4-[2-[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]-4-oxobutanoic acid
PubChem CID164520061
Molecular FormulaC21H29N5O6S2
Molecular Weight511.63 g/mol
Exact Mass511.16
IUPAC Name4-[2-[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)NCCCNC(=O)c1csc(-c2csc(CCNC(=O)CCC(=O)O)n2)n1
InChIInChI=1S/C21H29N5O6S2/c1-21(2,3)32-20(31)24-9-4-8-23-18(30)13-11-34-19(26-13)14-12-33-16(25-14)7-10-22-15(27)5-6-17(28)29/h11-12H,4-10H2,1-3H3,(H,22,27)(H,23,30)(H,24,31)(H,28,29)
InChIKeyCWQZEFGBVUCUTJ-UHFFFAOYSA-N
XLogP2.43
TPSA159.61 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.63
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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 4-[2-[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[2-[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]-4-oxobutanoic acid (CID 164520061) is 4-[2-[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]-4-oxobutanoic acid is CC(C)(C)OC(=O)NCCCNC(=O)c1csc(-c2csc(CCNC(=O)CCC(=O)O)n2)n1.
What is the InChIKey of 4-[2-[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]-4-oxobutanoic acid?
The InChIKey is CWQZEFGBVUCUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O6S2/c1-21(2,3)32-20(31)24-9-4-8-23-18(30)13-11-34-19(26-13)14-12-33-16(25-14)7-10-22-15(27)5-6-17(28)29/h11-12H,4-10H2,1-3H3,(H,22,27)(H,23,30)(H,24,31)(H,28,29).
What are the key properties of 4-[2-[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]-4-oxobutanoic acid?
4-[2-[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]-4-oxobutanoic acid has a molecular weight of 511.63 g/mol, XLogP of 2.43, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 164520061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).