acetic acid;2-[[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]amino]-4-oxobutanoic acid

C32H38N6O10S — CID 174402476

IUPACacetic acid;2-[[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]amino]-4-oxobutanoic acid
SMILESCC(=O)O.CC(C)(C)OC(=O)C(NC(=O)CC(NC(=O)CNC(=O)c1csc(NC(=O)NCc2ccccc2)n1)C(=O)O)c1ccccc1
InChIInChI=1S/C30H34N6O8S.C2H4O2/c1-30(2,3)44-27(42)24(19-12-8-5-9-13-19)35-22(37)14-20(26(40)41)33-23(38)16-31-25(39)21-17-45-29(34-21)36-28(43)32-15-18-10-6-4-7-11-18;1-2(3)4/h4-13,17,20,24H,14-16H2,1-3H3,(H,31,39)(H,33,38)(H,35,37)(H,40,41)(H2,32,34,36,43);1H3,(H,3,4)
InChIKeyQKLVHIVCZOFVHR-UHFFFAOYSA-N
MW698.75 g/mol
LogP2.44
Rot. Bonds13

About acetic acid;2-[[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]amino]-4-oxobutanoic acid

acetic acid;2-[[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]amino]-4-oxobutanoic acid (PubChem CID 174402476) has the molecular formula C32H38N6O10S and a molecular weight of 698.75 g/mol. Its IUPAC name is acetic acid;2-[[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Nameacetic acid;2-[[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]amino]-4-oxobutanoic acid
PubChem CID174402476
Molecular FormulaC32H38N6O10S
Molecular Weight698.75 g/mol
Exact Mass698.24
IUPAC Nameacetic acid;2-[[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]amino]-4-oxobutanoic acid
SMILESCC(=O)O.CC(C)(C)OC(=O)C(NC(=O)CC(NC(=O)CNC(=O)c1csc(NC(=O)NCc2ccccc2)n1)C(=O)O)c1ccccc1
InChIInChI=1S/C30H34N6O8S.C2H4O2/c1-30(2,3)44-27(42)24(19-12-8-5-9-13-19)35-22(37)14-20(26(40)41)33-23(38)16-31-25(39)21-17-45-29(34-21)36-28(43)32-15-18-10-6-4-7-11-18;1-2(3)4/h4-13,17,20,24H,14-16H2,1-3H3,(H,31,39)(H,33,38)(H,35,37)(H,40,41)(H2,32,34,36,43);1H3,(H,3,4)
InChIKeyQKLVHIVCZOFVHR-UHFFFAOYSA-N
XLogP2.44
TPSA242.22 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.75
LogP ≤ 52.44
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze acetic acid;2-[[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]amino]-4-oxobutanoic acid?
The IUPAC name of acetic acid;2-[[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]amino]-4-oxobutanoic acid (CID 174402476) is acetic acid;2-[[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for acetic acid;2-[[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for acetic acid;2-[[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]amino]-4-oxobutanoic acid is CC(=O)O.CC(C)(C)OC(=O)C(NC(=O)CC(NC(=O)CNC(=O)c1csc(NC(=O)NCc2ccccc2)n1)C(=O)O)c1ccccc1.
What is the InChIKey of acetic acid;2-[[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]amino]-4-oxobutanoic acid?
The InChIKey is QKLVHIVCZOFVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O8S.C2H4O2/c1-30(2,3)44-27(42)24(19-12-8-5-9-13-19)35-22(37)14-20(26(40)41)33-23(38)16-31-25(39)21-17-45-29(34-21)36-28(43)32-15-18-10-6-4-7-11-18;1-2(3)4/h4-13,17,20,24H,14-16H2,1-3H3,(H,31,39)(H,33,38)(H,35,37)(H,40,41)(H2,32,34,36,43);1H3,(H,3,4).
What are the key properties of acetic acid;2-[[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]amino]-4-oxobutanoic acid?
acetic acid;2-[[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]amino]-4-oxobutanoic acid has a molecular weight of 698.75 g/mol, XLogP of 2.44, 13 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-[[2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 174402476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).