ethyl 2-[(3S)-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2,6-dioxopiperidin-1-yl]acetate

C20H29N5O7 — CID 46192196

IUPACethyl 2-[(3S)-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2,6-dioxopiperidin-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)CC[C@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C20H29N5O7/c1-5-31-16(27)10-25-15(26)7-6-13(18(25)29)23-17(28)14(8-12-9-21-11-22-12)24-19(30)32-20(2,3)4/h9,11,13-14H,5-8,10H2,1-4H3,(H,21,22)(H,23,28)(H,24,30)/t13-,14-/m0/s1
InChIKeyCOGOYSQWLYICEL-KBPBESRZSA-N
MW451.48 g/mol
LogP0.04
Rot. Bonds8

About ethyl 2-[(3S)-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2,6-dioxopiperidin-1-yl]acetate

ethyl 2-[(3S)-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2,6-dioxopiperidin-1-yl]acetate (PubChem CID 46192196) has the molecular formula C20H29N5O7 and a molecular weight of 451.48 g/mol. Its IUPAC name is ethyl 2-[(3S)-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2,6-dioxopiperidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S)-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2,6-dioxopiperidin-1-yl]acetate
PubChem CID46192196
Molecular FormulaC20H29N5O7
Molecular Weight451.48 g/mol
Exact Mass451.21
IUPAC Nameethyl 2-[(3S)-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2,6-dioxopiperidin-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)CC[C@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C20H29N5O7/c1-5-31-16(27)10-25-15(26)7-6-13(18(25)29)23-17(28)14(8-12-9-21-11-22-12)24-19(30)32-20(2,3)4/h9,11,13-14H,5-8,10H2,1-4H3,(H,21,22)(H,23,28)(H,24,30)/t13-,14-/m0/s1
InChIKeyCOGOYSQWLYICEL-KBPBESRZSA-N
XLogP0.04
TPSA159.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze ethyl 2-[(3S)-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2,6-dioxopiperidin-1-yl]acetate with MolForge

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Related Compounds

benzyl 2-[(3S)-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2,6-dioxopiperidin-1-yl]acetate
CID 46192464
benzyl 2-[(3S)-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]-2,6-dioxopiperidin-1-yl]acetate
CID 46192603
tert-butyl N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 18645442
methyl 3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 118896971
tert-butyl N-[(2R)-3-(1H-imidazol-5-yl)-1-oxo-1-[[2-oxo-2-(2-propanoylhydrazinyl)ethyl]amino]propan-2-yl]carbamate
CID 131712290
methyl (2S)-3-(1H-imidazol-5-yl)-2-[[(2R,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
CID 94864160
methyl 6-[2-[3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]hydrazinyl]-6-oxohexanoate
CID 6711121
tert-butyl N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]carbamate
CID 130852205
[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 70045480
methyl (2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate
CID 91978535
2-[[3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfanylbutanoic acid
CID 78480744
tert-butyl N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 10096699

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S)-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2,6-dioxopiperidin-1-yl]acetate?
The IUPAC name of ethyl 2-[(3S)-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2,6-dioxopiperidin-1-yl]acetate (CID 46192196) is ethyl 2-[(3S)-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2,6-dioxopiperidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S)-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2,6-dioxopiperidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[(3S)-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2,6-dioxopiperidin-1-yl]acetate is CCOC(=O)CN1C(=O)CC[C@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)OC(C)(C)C)C1=O.
What is the InChIKey of ethyl 2-[(3S)-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2,6-dioxopiperidin-1-yl]acetate?
The InChIKey is COGOYSQWLYICEL-KBPBESRZSA-N. The full InChI is InChI=1S/C20H29N5O7/c1-5-31-16(27)10-25-15(26)7-6-13(18(25)29)23-17(28)14(8-12-9-21-11-22-12)24-19(30)32-20(2,3)4/h9,11,13-14H,5-8,10H2,1-4H3,(H,21,22)(H,23,28)(H,24,30)/t13-,14-/m0/s1.
What are the key properties of ethyl 2-[(3S)-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2,6-dioxopiperidin-1-yl]acetate?
ethyl 2-[(3S)-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2,6-dioxopiperidin-1-yl]acetate has a molecular weight of 451.48 g/mol, XLogP of 0.04, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S)-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2,6-dioxopiperidin-1-yl]acetate is sourced from PubChem (CID 46192196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).