5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-[[2-(methylamino)acetyl]amino]pentanamide

C16H25N5O4 — CID 167224116

IUPAC5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-[[2-(methylamino)acetyl]amino]pentanamide
SMILESCNCC(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(CO)cc1
InChIInChI=1S/C16H25N5O4/c1-18-9-14(23)21-13(3-2-8-19-16(17)25)15(24)20-12-6-4-11(10-22)5-7-12/h4-7,13,18,22H,2-3,8-10H2,1H3,(H,20,24)(H,21,23)(H3,17,19,25)
InChIKeyVBXFNHIMLKVTHA-UHFFFAOYSA-N
MW351.41 g/mol
LogP-0.73
Rot. Bonds10

About 5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-[[2-(methylamino)acetyl]amino]pentanamide

5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-[[2-(methylamino)acetyl]amino]pentanamide (PubChem CID 167224116) has the molecular formula C16H25N5O4 and a molecular weight of 351.41 g/mol. Its IUPAC name is 5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-[[2-(methylamino)acetyl]amino]pentanamide.

Molecular Properties

Compound Name5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-[[2-(methylamino)acetyl]amino]pentanamide
PubChem CID167224116
Molecular FormulaC16H25N5O4
Molecular Weight351.41 g/mol
Exact Mass351.19
IUPAC Name5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-[[2-(methylamino)acetyl]amino]pentanamide
SMILESCNCC(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(CO)cc1
InChIInChI=1S/C16H25N5O4/c1-18-9-14(23)21-13(3-2-8-19-16(17)25)15(24)20-12-6-4-11(10-22)5-7-12/h4-7,13,18,22H,2-3,8-10H2,1H3,(H,20,24)(H,21,23)(H3,17,19,25)
InChIKeyVBXFNHIMLKVTHA-UHFFFAOYSA-N
XLogP-0.73
TPSA145.58 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.41
LogP ≤ 5-0.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamic acid
CID 121380327
N-[2-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-8-oxononanamide
CID 168954345
(2S)-2-[[(2S)-2-amino-3-methylbut-3-enoyl]amino]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide
CID 163393126
(2S)-2-[[2-(butanoylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide
CID 142463880
methyl N-[1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 142737013
(2S)-2-amino-N-[4-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxobutan-2-yl]-3-methylbutanamide
CID 139378977
ethyl 1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamoyl]cyclohexane-1-carboxylate
CID 123967403
[(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
(2S)-2-[[(2S)-2-(5-azidopentanoylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide
CID 167506258
(2S)-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-[[(2S)-3-methyl-2-(quinolin-2-ylamino)butanoyl]amino]pentanamide
CID 155204366
(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]hexanamide
CID 170009615
N-[1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide
CID 155054424

Frequently Asked Questions

What is the IUPAC name of 5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-[[2-(methylamino)acetyl]amino]pentanamide?
The IUPAC name of 5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-[[2-(methylamino)acetyl]amino]pentanamide (CID 167224116) is 5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-[[2-(methylamino)acetyl]amino]pentanamide.
What is the SMILES notation for 5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-[[2-(methylamino)acetyl]amino]pentanamide?
The canonical SMILES for 5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-[[2-(methylamino)acetyl]amino]pentanamide is CNCC(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(CO)cc1.
What is the InChIKey of 5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-[[2-(methylamino)acetyl]amino]pentanamide?
The InChIKey is VBXFNHIMLKVTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O4/c1-18-9-14(23)21-13(3-2-8-19-16(17)25)15(24)20-12-6-4-11(10-22)5-7-12/h4-7,13,18,22H,2-3,8-10H2,1H3,(H,20,24)(H,21,23)(H3,17,19,25).
What are the key properties of 5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-[[2-(methylamino)acetyl]amino]pentanamide?
5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-[[2-(methylamino)acetyl]amino]pentanamide has a molecular weight of 351.41 g/mol, XLogP of -0.73, 10 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-[[2-(methylamino)acetyl]amino]pentanamide is sourced from PubChem (CID 167224116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).