[(3S)-1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamic acid

C17H24N4O6 — CID 68554414

IUPAC[(3S)-1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamic acid
SMILESCCC[C@H](NC(=O)O)C(O)C(=O)NCC(=O)N[C@H](C(N)=O)c1ccccc1
InChIInChI=1S/C17H24N4O6/c1-2-6-11(20-17(26)27)14(23)16(25)19-9-12(22)21-13(15(18)24)10-7-4-3-5-8-10/h3-5,7-8,11,13-14,20,23H,2,6,9H2,1H3,(H2,18,24)(H,19,25)(H,21,22)(H,26,27)/t11-,13-,14?/m0/s1
InChIKeyFLOYTKPSDOGGPB-ULVQEXTCSA-N
MW380.40 g/mol
LogP-0.76
Rot. Bonds10

About [(3S)-1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamic acid

[(3S)-1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamic acid (PubChem CID 68554414) has the molecular formula C17H24N4O6 and a molecular weight of 380.40 g/mol. Its IUPAC name is [(3S)-1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3S)-1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamic acid
PubChem CID68554414
Molecular FormulaC17H24N4O6
Molecular Weight380.40 g/mol
Exact Mass380.17
IUPAC Name[(3S)-1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamic acid
SMILESCCC[C@H](NC(=O)O)C(O)C(=O)NCC(=O)N[C@H](C(N)=O)c1ccccc1
InChIInChI=1S/C17H24N4O6/c1-2-6-11(20-17(26)27)14(23)16(25)19-9-12(22)21-13(15(18)24)10-7-4-3-5-8-10/h3-5,7-8,11,13-14,20,23H,2,6,9H2,1H3,(H2,18,24)(H,19,25)(H,21,22)(H,26,27)/t11-,13-,14?/m0/s1
InChIKeyFLOYTKPSDOGGPB-ULVQEXTCSA-N
XLogP-0.76
TPSA170.85 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.40
LogP ≤ 5-0.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Analyze [(3S)-1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]-2-hydroxy-3-(methylamino)hexanamide
CID 142110705
3-amino-2-hydroxy-N-[2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]hexanamide
CID 59979466
[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
tert-butyl 2-[[2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]acetyl]amino]-2-phenylacetate
CID 20752683
3-amino-2-hydroxy-N-[2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]hexanamide;2-hydroxy-3-methyl-N-[2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]hexanamide;hydrochloride
CID 159999863
CID 159961428
CID 159961428
3-amino-N-[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]-2-hydroxyheptanamide
CID 59907004
(2S)-2-phenyl-2-[[2-(propan-2-ylamino)acetyl]amino]acetamide
CID 66657978
(8S)-7-ethyl-N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
CID 58604847
(2S)-2-amino-N-methyl-2-phenylacetamide;2-[(2-hydroxy-3-methylhexanoyl)amino]acetic acid;2-hydroxy-3-methyl-N-[2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]hexanamide;methane;hydrochloride
CID 159106601
2-[[2-[(3-amino-2-propylheptanoyl)amino]acetyl]amino]-2-phenylacetic acid
CID 142090596
9H-fluoren-9-ylmethyl N-[(2S)-3-cyclopropyl-1-[[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenyl-2-(phosphanylamino)ethyl]amino]ethyl]amino]hexan-3-yl]amino]-1-oxopropan-2-yl]carbamate
CID 91359256

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamic acid?
The IUPAC name of [(3S)-1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamic acid (CID 68554414) is [(3S)-1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamic acid.
What is the SMILES notation for [(3S)-1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamic acid?
The canonical SMILES for [(3S)-1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamic acid is CCC[C@H](NC(=O)O)C(O)C(=O)NCC(=O)N[C@H](C(N)=O)c1ccccc1.
What is the InChIKey of [(3S)-1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamic acid?
The InChIKey is FLOYTKPSDOGGPB-ULVQEXTCSA-N. The full InChI is InChI=1S/C17H24N4O6/c1-2-6-11(20-17(26)27)14(23)16(25)19-9-12(22)21-13(15(18)24)10-7-4-3-5-8-10/h3-5,7-8,11,13-14,20,23H,2,6,9H2,1H3,(H2,18,24)(H,19,25)(H,21,22)(H,26,27)/t11-,13-,14?/m0/s1.
What are the key properties of [(3S)-1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamic acid?
[(3S)-1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamic acid has a molecular weight of 380.40 g/mol, XLogP of -0.76, 10 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamic acid is sourced from PubChem (CID 68554414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).