5-[[4-(acetylcarbamoyl)cyclohexyl]methylamino]-2-(hydroxycarbamoylamino)-5-oxopentanoic acid

C16H26N4O7 — CID 139562161

IUPAC5-[[4-(acetylcarbamoyl)cyclohexyl]methylamino]-2-(hydroxycarbamoylamino)-5-oxopentanoic acid
SMILESCC(=O)NC(=O)C1CCC(CNC(=O)CCC(NC(=O)NO)C(=O)O)CC1
InChIInChI=1S/C16H26N4O7/c1-9(21)18-14(23)11-4-2-10(3-5-11)8-17-13(22)7-6-12(15(24)25)19-16(26)20-27/h10-12,27H,2-8H2,1H3,(H,17,22)(H,24,25)(H,18,21,23)(H2,19,20,26)
InChIKeyUOXPCZZIGYJHRY-UHFFFAOYSA-N
MW386.41 g/mol
LogP-0.51
Rot. Bonds8

About 5-[[4-(acetylcarbamoyl)cyclohexyl]methylamino]-2-(hydroxycarbamoylamino)-5-oxopentanoic acid

5-[[4-(acetylcarbamoyl)cyclohexyl]methylamino]-2-(hydroxycarbamoylamino)-5-oxopentanoic acid (PubChem CID 139562161) has the molecular formula C16H26N4O7 and a molecular weight of 386.41 g/mol. Its IUPAC name is 5-[[4-(acetylcarbamoyl)cyclohexyl]methylamino]-2-(hydroxycarbamoylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[4-(acetylcarbamoyl)cyclohexyl]methylamino]-2-(hydroxycarbamoylamino)-5-oxopentanoic acid
PubChem CID139562161
Molecular FormulaC16H26N4O7
Molecular Weight386.41 g/mol
Exact Mass386.18
IUPAC Name5-[[4-(acetylcarbamoyl)cyclohexyl]methylamino]-2-(hydroxycarbamoylamino)-5-oxopentanoic acid
SMILESCC(=O)NC(=O)C1CCC(CNC(=O)CCC(NC(=O)NO)C(=O)O)CC1
InChIInChI=1S/C16H26N4O7/c1-9(21)18-14(23)11-4-2-10(3-5-11)8-17-13(22)7-6-12(15(24)25)19-16(26)20-27/h10-12,27H,2-8H2,1H3,(H,17,22)(H,24,25)(H,18,21,23)(H2,19,20,26)
InChIKeyUOXPCZZIGYJHRY-UHFFFAOYSA-N
XLogP-0.51
TPSA173.93 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.41
LogP ≤ 5-0.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-carboxy-4-[[4-[8-(methylamino)-8-oxooctanoyl]cyclohexyl]methylamino]-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 161415506
(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(20-hydroxyicosanoylamino)methyl]cyclohexanecarbonyl]amino]butanoyl]amino]butanoyl]amino]-6-methyl-5-oxoheptanoic acid
CID 153356694
(2S)-2-(cyclopropylmethylcarbamoylamino)pentanedioic acid
CID 61183186
20-[[4-[[1-carboxy-4-[[(1S)-1-carboxy-4-(carboxymethylamino)-4-oxobutyl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid
CID 170095541
5-(1-carboxyethylamino)-5-oxo-2-[[4-[(20-oxoicosanoylamino)methyl]cyclohexanecarbonyl]amino]pentanoic acid
CID 170097537
2-[[1-carboxy-5-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 118030793
(2S)-2-[[(1S)-1-carboxy-5-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 171349189
5-[[4-carboxy-1-[[4-carboxy-1-(4-carboxybutan-2-ylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-[[4-[(3,3-dimethylbutanoylamino)methyl]cyclohexanecarbonyl]amino]-5-oxopentanoic acid
CID 130355035
5-[[4-(1-carboxypropylcarbamoyl)cyclohexyl]methylamino]-5-oxopentanoic acid
CID 90455587
20-[[4-[[(1S)-1-carboxy-4-[2-(2-ethoxyethoxy)ethylamino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid
CID 122550514
(2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]octanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 177320602
(2S)-2-[[4-[[3-[(1-carboxy-2-methylpropan-2-yl)amino]propanoylamino]methyl]cyclohexanecarbonyl]amino]-5-[[(2S)-4-carboxy-1-oxo-1-(2-propan-2-yloxyethylamino)butan-2-yl]amino]-5-oxopentanoic acid
CID 155163713

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(acetylcarbamoyl)cyclohexyl]methylamino]-2-(hydroxycarbamoylamino)-5-oxopentanoic acid?
The IUPAC name of 5-[[4-(acetylcarbamoyl)cyclohexyl]methylamino]-2-(hydroxycarbamoylamino)-5-oxopentanoic acid (CID 139562161) is 5-[[4-(acetylcarbamoyl)cyclohexyl]methylamino]-2-(hydroxycarbamoylamino)-5-oxopentanoic acid.
What is the SMILES notation for 5-[[4-(acetylcarbamoyl)cyclohexyl]methylamino]-2-(hydroxycarbamoylamino)-5-oxopentanoic acid?
The canonical SMILES for 5-[[4-(acetylcarbamoyl)cyclohexyl]methylamino]-2-(hydroxycarbamoylamino)-5-oxopentanoic acid is CC(=O)NC(=O)C1CCC(CNC(=O)CCC(NC(=O)NO)C(=O)O)CC1.
What is the InChIKey of 5-[[4-(acetylcarbamoyl)cyclohexyl]methylamino]-2-(hydroxycarbamoylamino)-5-oxopentanoic acid?
The InChIKey is UOXPCZZIGYJHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O7/c1-9(21)18-14(23)11-4-2-10(3-5-11)8-17-13(22)7-6-12(15(24)25)19-16(26)20-27/h10-12,27H,2-8H2,1H3,(H,17,22)(H,24,25)(H,18,21,23)(H2,19,20,26).
What are the key properties of 5-[[4-(acetylcarbamoyl)cyclohexyl]methylamino]-2-(hydroxycarbamoylamino)-5-oxopentanoic acid?
5-[[4-(acetylcarbamoyl)cyclohexyl]methylamino]-2-(hydroxycarbamoylamino)-5-oxopentanoic acid has a molecular weight of 386.41 g/mol, XLogP of -0.51, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(acetylcarbamoyl)cyclohexyl]methylamino]-2-(hydroxycarbamoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 139562161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).