[1-[[2-[[(1R)-2-(dimethylamino)-2-oxo-1-thiophen-2-ylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamic acid

C17H26N4O6S — CID 69167665

IUPAC[1-[[2-[[(1R)-2-(dimethylamino)-2-oxo-1-thiophen-2-ylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamic acid
SMILESCCCC(NC(=O)O)C(O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1cccs1
InChIInChI=1S/C17H26N4O6S/c1-4-6-10(19-17(26)27)14(23)15(24)18-9-12(22)20-13(16(25)21(2)3)11-7-5-8-28-11/h5,7-8,10,13-14,19,23H,4,6,9H2,1-3H3,(H,18,24)(H,20,22)(H,26,27)/t10?,13-,14?/m0/s1
InChIKeyVGWQCUTXLYQURH-AWAWDMARSA-N
MW414.48 g/mol
LogP-0.09
Rot. Bonds10

About [1-[[2-[[(1R)-2-(dimethylamino)-2-oxo-1-thiophen-2-ylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamic acid

[1-[[2-[[(1R)-2-(dimethylamino)-2-oxo-1-thiophen-2-ylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamic acid (PubChem CID 69167665) has the molecular formula C17H26N4O6S and a molecular weight of 414.48 g/mol. Its IUPAC name is [1-[[2-[[(1R)-2-(dimethylamino)-2-oxo-1-thiophen-2-ylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamic acid.

Molecular Properties

Compound Name[1-[[2-[[(1R)-2-(dimethylamino)-2-oxo-1-thiophen-2-ylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamic acid
PubChem CID69167665
Molecular FormulaC17H26N4O6S
Molecular Weight414.48 g/mol
Exact Mass414.16
IUPAC Name[1-[[2-[[(1R)-2-(dimethylamino)-2-oxo-1-thiophen-2-ylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamic acid
SMILESCCCC(NC(=O)O)C(O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1cccs1
InChIInChI=1S/C17H26N4O6S/c1-4-6-10(19-17(26)27)14(23)15(24)18-9-12(22)20-13(16(25)21(2)3)11-7-5-8-28-11/h5,7-8,10,13-14,19,23H,4,6,9H2,1-3H3,(H,18,24)(H,20,22)(H,26,27)/t10?,13-,14?/m0/s1
InChIKeyVGWQCUTXLYQURH-AWAWDMARSA-N
XLogP-0.09
TPSA148.07 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 5-0.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze [1-[[2-[[(1R)-2-(dimethylamino)-2-oxo-1-thiophen-2-ylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamic acid with MolForge

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Related Compounds

3-amino-N-[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]-2-hydroxyheptanamide
CID 59907004
2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-2-thiophen-2-ylacetic acid
CID 82964540
tert-butyl 3-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 68550709
tert-butyl N-[2-(dimethylamino)-2-oxo-1-thiophen-2-ylethyl]carbamate
CID 68555774
(2S)-2-[[2-[[(1S)-3-amino-1,2-dihydroxyhexyl]amino]acetyl]amino]-N,N-dimethyl-2-phenylacetamide;(2S)-2-[[2-[[(1S)-3-amino-1-hydroxy-2-oxohexyl]amino]acetyl]amino]-N,N-dimethyl-2-phenylacetamide;tert-butyl N-[(1S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1-hydroxy-2-oxohexan-3-yl]carbamate;tert-butyl N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamate;2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetic acid;trihydrochloride
CID 157207060
3-oxo-3-(1-thiophen-2-ylbutylamino)propanoic acid
CID 62231148
methyl 2-[(2-aminoacetyl)amino]-2-thiophen-2-ylacetate;hydrochloride
CID 119295504
[3-(dimethylamino)-3-oxo-1-thiophen-2-ylpropyl]carbamic acid
CID 67423103
3-amino-4-cyclopropyl-N-[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]-2-hydroxybutanamide;hydrochloride
CID 11661558
2-(heptanoylamino)-2-thiophen-2-ylacetic acid
CID 115283757
3-amino-2-hydroxy-N-[2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]hexanamide
CID 59979466
tert-butyl N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-5-methyl-1-oxohexan-3-yl]carbamate;2-[[2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetic acid;methane
CID 160791031

Frequently Asked Questions

What is the IUPAC name of [1-[[2-[[(1R)-2-(dimethylamino)-2-oxo-1-thiophen-2-ylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamic acid?
The IUPAC name of [1-[[2-[[(1R)-2-(dimethylamino)-2-oxo-1-thiophen-2-ylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamic acid (CID 69167665) is [1-[[2-[[(1R)-2-(dimethylamino)-2-oxo-1-thiophen-2-ylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamic acid.
What is the SMILES notation for [1-[[2-[[(1R)-2-(dimethylamino)-2-oxo-1-thiophen-2-ylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamic acid?
The canonical SMILES for [1-[[2-[[(1R)-2-(dimethylamino)-2-oxo-1-thiophen-2-ylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamic acid is CCCC(NC(=O)O)C(O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1cccs1.
What is the InChIKey of [1-[[2-[[(1R)-2-(dimethylamino)-2-oxo-1-thiophen-2-ylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamic acid?
The InChIKey is VGWQCUTXLYQURH-AWAWDMARSA-N. The full InChI is InChI=1S/C17H26N4O6S/c1-4-6-10(19-17(26)27)14(23)15(24)18-9-12(22)20-13(16(25)21(2)3)11-7-5-8-28-11/h5,7-8,10,13-14,19,23H,4,6,9H2,1-3H3,(H,18,24)(H,20,22)(H,26,27)/t10?,13-,14?/m0/s1.
What are the key properties of [1-[[2-[[(1R)-2-(dimethylamino)-2-oxo-1-thiophen-2-ylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamic acid?
[1-[[2-[[(1R)-2-(dimethylamino)-2-oxo-1-thiophen-2-ylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamic acid has a molecular weight of 414.48 g/mol, XLogP of -0.09, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-[[(1R)-2-(dimethylamino)-2-oxo-1-thiophen-2-ylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamic acid is sourced from PubChem (CID 69167665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).