5-[[(2S)-3-(4-hydroxyphenyl)-2-(5-oxopentanoylamino)propanoyl]amino]pentanamide

C19H27N3O5 — CID 130436789

IUPAC5-[[(2S)-3-(4-hydroxyphenyl)-2-(5-oxopentanoylamino)propanoyl]amino]pentanamide
SMILESNC(=O)CCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCCC=O
InChIInChI=1S/C19H27N3O5/c20-17(25)5-1-3-11-21-19(27)16(22-18(26)6-2-4-12-23)13-14-7-9-15(24)10-8-14/h7-10,12,16,24H,1-6,11,13H2,(H2,20,25)(H,21,27)(H,22,26)/t16-/m0/s1
InChIKeyWCDPWROXEXLLLY-INIZCTEOSA-N
MW377.44 g/mol
LogP0.56
Rot. Bonds13

About 5-[[(2S)-3-(4-hydroxyphenyl)-2-(5-oxopentanoylamino)propanoyl]amino]pentanamide

5-[[(2S)-3-(4-hydroxyphenyl)-2-(5-oxopentanoylamino)propanoyl]amino]pentanamide (PubChem CID 130436789) has the molecular formula C19H27N3O5 and a molecular weight of 377.44 g/mol. Its IUPAC name is 5-[[(2S)-3-(4-hydroxyphenyl)-2-(5-oxopentanoylamino)propanoyl]amino]pentanamide.

Molecular Properties

Compound Name5-[[(2S)-3-(4-hydroxyphenyl)-2-(5-oxopentanoylamino)propanoyl]amino]pentanamide
PubChem CID130436789
Molecular FormulaC19H27N3O5
Molecular Weight377.44 g/mol
Exact Mass377.20
IUPAC Name5-[[(2S)-3-(4-hydroxyphenyl)-2-(5-oxopentanoylamino)propanoyl]amino]pentanamide
SMILESNC(=O)CCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCCC=O
InChIInChI=1S/C19H27N3O5/c20-17(25)5-1-3-11-21-19(27)16(22-18(26)6-2-4-12-23)13-14-7-9-15(24)10-8-14/h7-10,12,16,24H,1-6,11,13H2,(H2,20,25)(H,21,27)(H,22,26)/t16-/m0/s1
InChIKeyWCDPWROXEXLLLY-INIZCTEOSA-N
XLogP0.56
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 50.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(pentylamino)propan-2-yl]butanamide
CID 59878928
N-[(2S)-1-oxo-1-(4-oxobutylamino)-3-(4-phenylmethoxyphenyl)propan-2-yl]butanamide
CID 11069609
(2S,3S)-N-(6-amino-6-oxohexyl)-2-[[(2S)-2-(hexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanamide;azanide;dioxido(oxo)phosphanium
CID 163916019
(2S)-2-acetamido-N-butyl-3-(4-hydroxyphenyl)propanamide
CID 102031408
2-[3-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-phenylpropanamide
CID 70938229
N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]hexadecanamide
CID 46940649
N-[(2S)-1-[4-[[(2S)-1-(3-aminopropylamino)propan-2-yl]amino]butylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]butanamide
CID 102008653
N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide
CID 12049932
(2S)-2-acetamido-N-[8-(3-aminopropylamino)octyl]-3-(4-hydroxyphenyl)propanamide
CID 10145999
N-[(2S)-1-[3-[[(1R,2R)-2-[(3-aminopropylamino)methyl]cyclopropyl]methylamino]propylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]butanamide
CID 155546334
methyl 2-(7-aminoheptanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 23453623
methyl 2-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 4502358

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-3-(4-hydroxyphenyl)-2-(5-oxopentanoylamino)propanoyl]amino]pentanamide?
The IUPAC name of 5-[[(2S)-3-(4-hydroxyphenyl)-2-(5-oxopentanoylamino)propanoyl]amino]pentanamide (CID 130436789) is 5-[[(2S)-3-(4-hydroxyphenyl)-2-(5-oxopentanoylamino)propanoyl]amino]pentanamide.
What is the SMILES notation for 5-[[(2S)-3-(4-hydroxyphenyl)-2-(5-oxopentanoylamino)propanoyl]amino]pentanamide?
The canonical SMILES for 5-[[(2S)-3-(4-hydroxyphenyl)-2-(5-oxopentanoylamino)propanoyl]amino]pentanamide is NC(=O)CCCCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCCC=O.
What is the InChIKey of 5-[[(2S)-3-(4-hydroxyphenyl)-2-(5-oxopentanoylamino)propanoyl]amino]pentanamide?
The InChIKey is WCDPWROXEXLLLY-INIZCTEOSA-N. The full InChI is InChI=1S/C19H27N3O5/c20-17(25)5-1-3-11-21-19(27)16(22-18(26)6-2-4-12-23)13-14-7-9-15(24)10-8-14/h7-10,12,16,24H,1-6,11,13H2,(H2,20,25)(H,21,27)(H,22,26)/t16-/m0/s1.
What are the key properties of 5-[[(2S)-3-(4-hydroxyphenyl)-2-(5-oxopentanoylamino)propanoyl]amino]pentanamide?
5-[[(2S)-3-(4-hydroxyphenyl)-2-(5-oxopentanoylamino)propanoyl]amino]pentanamide has a molecular weight of 377.44 g/mol, XLogP of 0.56, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-3-(4-hydroxyphenyl)-2-(5-oxopentanoylamino)propanoyl]amino]pentanamide is sourced from PubChem (CID 130436789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).