methyl 6-[2-[3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]hydrazinyl]-6-oxohexanoate

C18H29N5O6 — CID 6711121

IUPACmethyl 6-[2-[3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]hydrazinyl]-6-oxohexanoate
SMILESCOC(=O)CCCCC(=O)NNC(=O)C(Cc1cnc[nH]1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H29N5O6/c1-18(2,3)29-17(27)21-13(9-12-10-19-11-20-12)16(26)23-22-14(24)7-5-6-8-15(25)28-4/h10-11,13H,5-9H2,1-4H3,(H,19,20)(H,21,27)(H,22,24)(H,23,26)
InChIKeyLGOHAOMUNJWUEH-UHFFFAOYSA-N
MW411.46 g/mol
LogP0.73
Rot. Bonds9

About methyl 6-[2-[3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]hydrazinyl]-6-oxohexanoate

methyl 6-[2-[3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]hydrazinyl]-6-oxohexanoate (PubChem CID 6711121) has the molecular formula C18H29N5O6 and a molecular weight of 411.46 g/mol. Its IUPAC name is methyl 6-[2-[3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]hydrazinyl]-6-oxohexanoate.

Molecular Properties

Compound Namemethyl 6-[2-[3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]hydrazinyl]-6-oxohexanoate
PubChem CID6711121
Molecular FormulaC18H29N5O6
Molecular Weight411.46 g/mol
Exact Mass411.21
IUPAC Namemethyl 6-[2-[3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]hydrazinyl]-6-oxohexanoate
SMILESCOC(=O)CCCCC(=O)NNC(=O)C(Cc1cnc[nH]1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H29N5O6/c1-18(2,3)29-17(27)21-13(9-12-10-19-11-20-12)16(26)23-22-14(24)7-5-6-8-15(25)28-4/h10-11,13H,5-9H2,1-4H3,(H,19,20)(H,21,27)(H,22,24)(H,23,26)
InChIKeyLGOHAOMUNJWUEH-UHFFFAOYSA-N
XLogP0.73
TPSA151.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 50.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 6-[2-[3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]hydrazinyl]-6-oxohexanoate with MolForge

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Related Compounds

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
tert-butyl N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 18645442
tert-butyl N-[3-(1H-imidazol-5-yl)-1-oxo-1-[2-[2-(pyridine-3-carbonylamino)acetyl]hydrazinyl]propan-2-yl]carbamate
CID 6736058
methyl 3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 118896971
methyl (2S)-3-(1H-imidazol-5-yl)-2-[[(2R,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
CID 94864160
tert-butyl N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]carbamate
CID 130852205
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
2-[[3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid
CID 21303285
tert-butyl (2R)-3-(1H-imidazol-5-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate
CID 101482073
(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]propanoic acid
CID 155905075
tert-butyl N-[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 57199691

Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-[3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]hydrazinyl]-6-oxohexanoate?
The IUPAC name of methyl 6-[2-[3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]hydrazinyl]-6-oxohexanoate (CID 6711121) is methyl 6-[2-[3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]hydrazinyl]-6-oxohexanoate.
What is the SMILES notation for methyl 6-[2-[3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]hydrazinyl]-6-oxohexanoate?
The canonical SMILES for methyl 6-[2-[3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]hydrazinyl]-6-oxohexanoate is COC(=O)CCCCC(=O)NNC(=O)C(Cc1cnc[nH]1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 6-[2-[3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]hydrazinyl]-6-oxohexanoate?
The InChIKey is LGOHAOMUNJWUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O6/c1-18(2,3)29-17(27)21-13(9-12-10-19-11-20-12)16(26)23-22-14(24)7-5-6-8-15(25)28-4/h10-11,13H,5-9H2,1-4H3,(H,19,20)(H,21,27)(H,22,24)(H,23,26).
What are the key properties of methyl 6-[2-[3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]hydrazinyl]-6-oxohexanoate?
methyl 6-[2-[3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]hydrazinyl]-6-oxohexanoate has a molecular weight of 411.46 g/mol, XLogP of 0.73, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-[3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]hydrazinyl]-6-oxohexanoate is sourced from PubChem (CID 6711121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).