palmitoyl-Gly-DL-xiHyp-Lys-OH

C29H54N4O6 — CID 118726896

IUPAC(2S)-6-amino-2-[[1-[2-(hexadecanoylamino)acetyl]-4-hydroxypyrrolidine-2-carbonyl]amino]hexanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)NCC(=O)N1CC(CC1C(=O)N[C@@H](CCCCN)C(=O)O)O
InChIInChI=1S/C29H54N4O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-26(35)31-21-27(36)33-22-23(34)20-25(33)28(37)32-24(29(38)39)17-15-16-19-30/h23-25,34H,2-22,30H2,1H3,(H,31,35)(H,32,37)(H,38,39)/t23?,24-,25?/m0/s1
InChIKeyUIOKZXDJFYRBOK-BQCMWAFGSA-N
MW554.80 g/mol
LogP2.80
Rot. Bonds23

About palmitoyl-Gly-DL-xiHyp-Lys-OH

palmitoyl-Gly-DL-xiHyp-Lys-OH (PubChem CID 118726896) has the molecular formula C29H54N4O6 and a molecular weight of 554.80 g/mol. Its IUPAC name is (2S)-6-amino-2-[[1-[2-(hexadecanoylamino)acetyl]-4-hydroxypyrrolidine-2-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Namepalmitoyl-Gly-DL-xiHyp-Lys-OH
PubChem CID118726896
Molecular FormulaC29H54N4O6
Molecular Weight554.80 g/mol
Exact Mass554.40
IUPAC Name(2S)-6-amino-2-[[1-[2-(hexadecanoylamino)acetyl]-4-hydroxypyrrolidine-2-carbonyl]amino]hexanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)NCC(=O)N1CC(CC1C(=O)N[C@@H](CCCCN)C(=O)O)O
InChIInChI=1S/C29H54N4O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-26(35)31-21-27(36)33-22-23(34)20-25(33)28(37)32-24(29(38)39)17-15-16-19-30/h23-25,34H,2-22,30H2,1H3,(H,31,35)(H,32,37)(H,38,39)/t23?,24-,25?/m0/s1
InChIKeyUIOKZXDJFYRBOK-BQCMWAFGSA-N
XLogP2.80
TPSA162.00 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms39
Complexity720

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.80
LogP ≤ 52.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Lys-Thr-Lys
CID 444465
(2S)-6-amino-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]hexanoic Acid
CID 444454
Ac-Gln-Cha-Asp-Leu-xiHyp-Leu-OH
CID 166635417
Kentsin
CID 171541
Hydroxyprolyl-Alanine
CID 61156985
Hydroxyprolyl-Lysine
CID 131750767
2-(2-{4-Hydroxy-2,7-dimethyl-5-[3-methyl-2-(3-methyl-butyrylamino)-butyrylamino]-octanoylamino}-propionylamino)-butyric acid
CID 44278445
H-Pro-Lys-DL-Nle-Lys-OH
CID 122177300
(2S)-N-[(1S)-1-(hydroxymethyl)-3-methyl-butyl]-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-hydroxy-1-[2-methyl-2-(tetradecanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]pentanediamide
CID 511574
(2S)-2-[[(2S)-2-[[(2S)-2-[[(4S)-1-[2-(dodecanoylamino)-2-methyl-propanoyl]-4-hydroxy-pyrrolidine-2-carbonyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-N-[(1S)-1-(hydroxymethyl)-3-methyl-butyl]pentanediamide
CID 511577
Antiarrhythmic peptide
CID 5490906
(2S)-6-amino-2-[[1-(2-aminoacetyl)-4-hydroxypyrrolidine-2-carbonyl]amino]hexanoic acid
CID 118726894

Frequently Asked Questions

What is the IUPAC name of palmitoyl-Gly-DL-xiHyp-Lys-OH?
The IUPAC name of palmitoyl-Gly-DL-xiHyp-Lys-OH (CID 118726896) is (2S)-6-amino-2-[[1-[2-(hexadecanoylamino)acetyl]-4-hydroxypyrrolidine-2-carbonyl]amino]hexanoic acid.
What is the SMILES notation for palmitoyl-Gly-DL-xiHyp-Lys-OH?
The canonical SMILES for palmitoyl-Gly-DL-xiHyp-Lys-OH is CCCCCCCCCCCCCCCC(=O)NCC(=O)N1CC(CC1C(=O)N[C@@H](CCCCN)C(=O)O)O.
What is the InChIKey of palmitoyl-Gly-DL-xiHyp-Lys-OH?
The InChIKey is UIOKZXDJFYRBOK-BQCMWAFGSA-N. The full InChI is InChI=1S/C29H54N4O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-26(35)31-21-27(36)33-22-23(34)20-25(33)28(37)32-24(29(38)39)17-15-16-19-30/h23-25,34H,2-22,30H2,1H3,(H,31,35)(H,32,37)(H,38,39)/t23?,24-,25?/m0/s1.
What are the key properties of palmitoyl-Gly-DL-xiHyp-Lys-OH?
palmitoyl-Gly-DL-xiHyp-Lys-OH has a molecular weight of 554.80 g/mol, XLogP of 2.80, 23 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for palmitoyl-Gly-DL-xiHyp-Lys-OH is sourced from PubChem (CID 118726896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).