(2S)-2-[[(1S)-5-(6-acetamidohexanoylamino)-1-carboxypentyl]carbamoylamino]pentanedioic acid

C20H34N4O9 — CID 126497411

IUPAC(2S)-2-[[(1S)-5-(6-acetamidohexanoylamino)-1-carboxypentyl]carbamoylamino]pentanedioic acid
SMILESCC(=O)NCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C20H34N4O9/c1-13(25)21-11-5-2-3-8-16(26)22-12-6-4-7-14(18(29)30)23-20(33)24-15(19(31)32)9-10-17(27)28/h14-15H,2-12H2,1H3,(H,21,25)(H,22,26)(H,27,28)(H,29,30)(H,31,32)(H2,23,24,33)/t14-,15-/m0/s1
InChIKeyKQALKOFAFBDEAD-GJZGRUSLSA-N
MW474.51 g/mol
LogP0.04
Rot. Bonds18

About (2S)-2-[[(1S)-5-(6-acetamidohexanoylamino)-1-carboxypentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-5-(6-acetamidohexanoylamino)-1-carboxypentyl]carbamoylamino]pentanedioic acid (PubChem CID 126497411) has the molecular formula C20H34N4O9 and a molecular weight of 474.51 g/mol. Its IUPAC name is (2S)-2-[[(1S)-5-(6-acetamidohexanoylamino)-1-carboxypentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-5-(6-acetamidohexanoylamino)-1-carboxypentyl]carbamoylamino]pentanedioic acid
PubChem CID126497411
Molecular FormulaC20H34N4O9
Molecular Weight474.51 g/mol
Exact Mass474.23
IUPAC Name(2S)-2-[[(1S)-5-(6-acetamidohexanoylamino)-1-carboxypentyl]carbamoylamino]pentanedioic acid
SMILESCC(=O)NCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C20H34N4O9/c1-13(25)21-11-5-2-3-8-16(26)22-12-6-4-7-14(18(29)30)23-20(33)24-15(19(31)32)9-10-17(27)28/h14-15H,2-12H2,1H3,(H,21,25)(H,22,26)(H,27,28)(H,29,30)(H,31,32)(H2,23,24,33)/t14-,15-/m0/s1
InChIKeyKQALKOFAFBDEAD-GJZGRUSLSA-N
XLogP0.04
TPSA211.23 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.51
LogP ≤ 50.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(1S)-5-(6-acetamidohexanoylamino)-1-carboxypentyl]carbamoylamino]pentanedioic acid with MolForge

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Related Compounds

(2S)-2-[[(1S)-1-carboxy-5-(nonanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 134388434
2-(6-acetamidohexanoylamino)pentanedioic acid
CID 60830462
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
(4S)-4-[[(1S)-1-carboxy-5-(propanoylamino)pentyl]carbamoylamino]-5-oxohexanoic acid
CID 170409546
16-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-16-oxohexadecanoic acid
CID 118070991
(2S)-2-[[(1S)-1-carboxy-5-[(10-carboxy-8-oxotetradecanoyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 58038802
2-[[1-carboxy-5-[[8-[[1-(4-formamidobutylamino)-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 175746026
2-[[6-(6-aminohexanoylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid
CID 175122943
18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(5S)-5-carboxy-5-(phosphanylamino)pentyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 88946729
18-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-[[(5S)-5-methyl-6-oxoheptyl]amino]-6-oxohexyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 118071019
6-[6-(6-acetamidohexanoylamino)hexanoylamino]hexanoic acid
CID 59079185

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-5-(6-acetamidohexanoylamino)-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-5-(6-acetamidohexanoylamino)-1-carboxypentyl]carbamoylamino]pentanedioic acid (CID 126497411) is (2S)-2-[[(1S)-5-(6-acetamidohexanoylamino)-1-carboxypentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-5-(6-acetamidohexanoylamino)-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-5-(6-acetamidohexanoylamino)-1-carboxypentyl]carbamoylamino]pentanedioic acid is CC(=O)NCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-5-(6-acetamidohexanoylamino)-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The InChIKey is KQALKOFAFBDEAD-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H34N4O9/c1-13(25)21-11-5-2-3-8-16(26)22-12-6-4-7-14(18(29)30)23-20(33)24-15(19(31)32)9-10-17(27)28/h14-15H,2-12H2,1H3,(H,21,25)(H,22,26)(H,27,28)(H,29,30)(H,31,32)(H2,23,24,33)/t14-,15-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-5-(6-acetamidohexanoylamino)-1-carboxypentyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-5-(6-acetamidohexanoylamino)-1-carboxypentyl]carbamoylamino]pentanedioic acid has a molecular weight of 474.51 g/mol, XLogP of 0.04, 18 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-5-(6-acetamidohexanoylamino)-1-carboxypentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 126497411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).