5-O-tert-butyl 1-O-methyl 2-[[6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate;ethane

C25H51N3O7 — CID 177342324

IUPAC5-O-tert-butyl 1-O-methyl 2-[[6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate;ethane
SMILESCC.CC.COC(=O)C(CCC(=O)OC(C)(C)C)NC(=O)NC(CCCCN)C(=O)OC(C)(C)C
InChIInChI=1S/C21H39N3O7.2C2H6/c1-20(2,3)30-16(25)12-11-15(17(26)29-7)24-19(28)23-14(10-8-9-13-22)18(27)31-21(4,5)6;2*1-2/h14-15H,8-13,22H2,1-7H3,(H2,23,24,28);2*1-2H3
InChIKeyOZJHVPUZBLFJSO-UHFFFAOYSA-N
MW505.70 g/mol
LogP3.84
Rot. Bonds11

About 5-O-tert-butyl 1-O-methyl 2-[[6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate;ethane

5-O-tert-butyl 1-O-methyl 2-[[6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate;ethane (PubChem CID 177342324) has the molecular formula C25H51N3O7 and a molecular weight of 505.70 g/mol. Its IUPAC name is 5-O-tert-butyl 1-O-methyl 2-[[6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate;ethane.

Molecular Properties

Compound Name5-O-tert-butyl 1-O-methyl 2-[[6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate;ethane
PubChem CID177342324
Molecular FormulaC25H51N3O7
Molecular Weight505.70 g/mol
Exact Mass505.37
IUPAC Name5-O-tert-butyl 1-O-methyl 2-[[6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate;ethane
SMILESCC.CC.COC(=O)C(CCC(=O)OC(C)(C)C)NC(=O)NC(CCCCN)C(=O)OC(C)(C)C
InChIInChI=1S/C21H39N3O7.2C2H6/c1-20(2,3)30-16(25)12-11-15(17(26)29-7)24-19(28)23-14(10-8-9-13-22)18(27)31-21(4,5)6;2*1-2/h14-15H,8-13,22H2,1-7H3,(H2,23,24,28);2*1-2H3
InChIKeyOZJHVPUZBLFJSO-UHFFFAOYSA-N
XLogP3.84
TPSA146.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.70
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-O-tert-butyl 1-O-methyl 2-[[6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate;ethane with MolForge

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Launch Full Analysis

Related Compounds

ditert-butyl (2R)-2-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 172514329
ditert-butyl (2S)-2-[[(2S)-12-amino-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxododecan-2-yl]carbamoylamino]pentanedioate
CID 158728736
ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 157129145
ditert-butyl (2S)-2-[[(2S)-6-[[8-[[(2R)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-8-oxooctanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 155005934
ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 121295139
ditert-butyl (2S)-2-[[[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-hydroxymethyl]amino]pentanedioate
CID 144538646
(4R)-4-[[(2R)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 164851528
tert-butyl 18-[[(2S)-6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-18-oxooctadecanoate
CID 135285219
tert-butyl formate;ditert-butyl 2-[[6-[[8-(5-aminopentylamino)-8-oxooctanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 145300742
tert-butyl 6-amino-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoylamino]hexanoate;tert-butyl propanoate
CID 143672013
ditert-butyl (2S)-2-[[(2S)-6-[4-(6-aminohexyl)triazol-1-yl]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 121295137
2-[[6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid;formic acid
CID 134210611

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 1-O-methyl 2-[[6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate;ethane?
The IUPAC name of 5-O-tert-butyl 1-O-methyl 2-[[6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate;ethane (CID 177342324) is 5-O-tert-butyl 1-O-methyl 2-[[6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate;ethane.
What is the SMILES notation for 5-O-tert-butyl 1-O-methyl 2-[[6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate;ethane?
The canonical SMILES for 5-O-tert-butyl 1-O-methyl 2-[[6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate;ethane is CC.CC.COC(=O)C(CCC(=O)OC(C)(C)C)NC(=O)NC(CCCCN)C(=O)OC(C)(C)C.
What is the InChIKey of 5-O-tert-butyl 1-O-methyl 2-[[6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate;ethane?
The InChIKey is OZJHVPUZBLFJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N3O7.2C2H6/c1-20(2,3)30-16(25)12-11-15(17(26)29-7)24-19(28)23-14(10-8-9-13-22)18(27)31-21(4,5)6;2*1-2/h14-15H,8-13,22H2,1-7H3,(H2,23,24,28);2*1-2H3.
What are the key properties of 5-O-tert-butyl 1-O-methyl 2-[[6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate;ethane?
5-O-tert-butyl 1-O-methyl 2-[[6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate;ethane has a molecular weight of 505.70 g/mol, XLogP of 3.84, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 1-O-methyl 2-[[6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate;ethane is sourced from PubChem (CID 177342324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).