[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamic acid

C14H20N4O5 — CID 121380327

IUPAC[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamic acid
SMILESNC(=O)NCCCC(NC(=O)O)C(=O)Nc1ccc(CO)cc1
InChIInChI=1S/C14H20N4O5/c15-13(21)16-7-1-2-11(18-14(22)23)12(20)17-10-5-3-9(8-19)4-6-10/h3-6,11,18-19H,1-2,7-8H2,(H,17,20)(H,22,23)(H3,15,16,21)
InChIKeyHAGMCMAJEAOSJD-UHFFFAOYSA-N
MW324.34 g/mol
LogP0.20
Rot. Bonds8

About [5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamic acid

[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamic acid (PubChem CID 121380327) has the molecular formula C14H20N4O5 and a molecular weight of 324.34 g/mol. Its IUPAC name is [5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamic acid.

Molecular Properties

Compound Name[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamic acid
PubChem CID121380327
Molecular FormulaC14H20N4O5
Molecular Weight324.34 g/mol
Exact Mass324.14
IUPAC Name[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamic acid
SMILESNC(=O)NCCCC(NC(=O)O)C(=O)Nc1ccc(CO)cc1
InChIInChI=1S/C14H20N4O5/c15-13(21)16-7-1-2-11(18-14(22)23)12(20)17-10-5-3-9(8-19)4-6-10/h3-6,11,18-19H,1-2,7-8H2,(H,17,20)(H,22,23)(H3,15,16,21)
InChIKeyHAGMCMAJEAOSJD-UHFFFAOYSA-N
XLogP0.20
TPSA153.78 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.34
LogP ≤ 50.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-[[2-(methylamino)acetyl]amino]pentanamide
CID 167224116
(2S)-2-[[(2S)-2-amino-3-methylbut-3-enoyl]amino]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide
CID 163393126
[(2S)-6-amino-1-[[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]-1-oxohexan-2-yl]carbamic acid
CID 174212504
methyl N-[1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 142737013
N-[2-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-8-oxononanamide
CID 168954345
(2S)-2-[[2-(butanoylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide
CID 142463880
ethyl 1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamoyl]cyclohexane-1-carboxylate
CID 123967403
(2S)-2-amino-N-[4-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxobutan-2-yl]-3-methylbutanamide
CID 139378977
[4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl hydrogen carbonate
CID 143394050
benzyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate
CID 122577457
(2S)-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-[[(2S)-3-methyl-2-(quinolin-2-ylamino)butanoyl]amino]pentanamide
CID 155204366
(2S)-2-[[(2S)-2-(5-azidopentanoylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide
CID 167506258

Frequently Asked Questions

What is the IUPAC name of [5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamic acid?
The IUPAC name of [5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamic acid (CID 121380327) is [5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamic acid.
What is the SMILES notation for [5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamic acid?
The canonical SMILES for [5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamic acid is NC(=O)NCCCC(NC(=O)O)C(=O)Nc1ccc(CO)cc1.
What is the InChIKey of [5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamic acid?
The InChIKey is HAGMCMAJEAOSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O5/c15-13(21)16-7-1-2-11(18-14(22)23)12(20)17-10-5-3-9(8-19)4-6-10/h3-6,11,18-19H,1-2,7-8H2,(H,17,20)(H,22,23)(H3,15,16,21).
What are the key properties of [5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamic acid?
[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamic acid has a molecular weight of 324.34 g/mol, XLogP of 0.20, 8 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamic acid is sourced from PubChem (CID 121380327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).