2-[[6-(6-aminohexanoylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid

C22H40N4O8 — CID 175122943

IUPAC2-[[6-(6-aminohexanoylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid
SMILESCC(C)(C)OC(=O)C(CCCCNC(=O)CCCCCN)NC(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C22H40N4O8/c1-22(2,3)34-20(32)16(9-6-8-14-24-17(27)10-5-4-7-13-23)26-21(33)25-15(19(30)31)11-12-18(28)29/h15-16H,4-14,23H2,1-3H3,(H,24,27)(H,28,29)(H,30,31)(H2,25,26,33)
InChIKeyBSIOVENRXCWASM-UHFFFAOYSA-N
MW488.58 g/mol
LogP1.12
Rot. Bonds17

About 2-[[6-(6-aminohexanoylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid

2-[[6-(6-aminohexanoylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid (PubChem CID 175122943) has the molecular formula C22H40N4O8 and a molecular weight of 488.58 g/mol. Its IUPAC name is 2-[[6-(6-aminohexanoylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[[6-(6-aminohexanoylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid
PubChem CID175122943
Molecular FormulaC22H40N4O8
Molecular Weight488.58 g/mol
Exact Mass488.28
IUPAC Name2-[[6-(6-aminohexanoylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid
SMILESCC(C)(C)OC(=O)C(CCCCNC(=O)CCCCCN)NC(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C22H40N4O8/c1-22(2,3)34-20(32)16(9-6-8-14-24-17(27)10-5-4-7-13-23)26-21(33)25-15(19(30)31)11-12-18(28)29/h15-16H,4-14,23H2,1-3H3,(H,24,27)(H,28,29)(H,30,31)(H2,25,26,33)
InChIKeyBSIOVENRXCWASM-UHFFFAOYSA-N
XLogP1.12
TPSA197.15 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 51.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid;formic acid
CID 134210611
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
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
(2S)-2-[[(1S)-1-carboxy-5-(nonanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 134388434
(2S)-2-[[(1S)-5-(6-acetamidohexanoylamino)-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 126497411
18-[[(2S)-6-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-18-oxooctadecanoic acid
CID 135285168
6-[[(4S)-4-(hexadecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoic acid
CID 177324906
2-[[1-carboxy-5-(5-formamidopentanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 178180266
(2S)-2-[[(1S)-1-carboxy-5-(propanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 118400178
(2S)-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 149432364
(2S)-5-(2-aminoethylamino)-2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoic acid
CID 121333040
(2S)-6-(hexadecanoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 51340377

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(6-aminohexanoylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid?
The IUPAC name of 2-[[6-(6-aminohexanoylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid (CID 175122943) is 2-[[6-(6-aminohexanoylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for 2-[[6-(6-aminohexanoylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid?
The canonical SMILES for 2-[[6-(6-aminohexanoylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid is CC(C)(C)OC(=O)C(CCCCNC(=O)CCCCCN)NC(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[6-(6-aminohexanoylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid?
The InChIKey is BSIOVENRXCWASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N4O8/c1-22(2,3)34-20(32)16(9-6-8-14-24-17(27)10-5-4-7-13-23)26-21(33)25-15(19(30)31)11-12-18(28)29/h15-16H,4-14,23H2,1-3H3,(H,24,27)(H,28,29)(H,30,31)(H2,25,26,33).
What are the key properties of 2-[[6-(6-aminohexanoylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid?
2-[[6-(6-aminohexanoylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid has a molecular weight of 488.58 g/mol, XLogP of 1.12, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(6-aminohexanoylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 175122943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).