(Z)-N-[[1-[3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl]octadec-9-enamide

C32H59N3O5 — CID 67795636

IUPAC(Z)-N-[[1-[3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl]octadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCC1CCCN1C(=O)CCNC(=O)[C@@H](O)C(C)(C)CO
InChIInChI=1S/C32H59N3O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-28(37)34-25-27-20-19-24-35(27)29(38)22-23-33-31(40)30(39)32(2,3)26-36/h11-12,27,30,36,39H,4-10,13-26H2,1-3H3,(H,33,40)(H,34,37)/b12-11-/t27?,30-/m1/s1
InChIKeyPUYMMMAWAYWMGW-NYONQFRGSA-N
MW565.84 g/mol
LogP5.02
Rot. Bonds23

About (Z)-N-[[1-[3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl]octadec-9-enamide

(Z)-N-[[1-[3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl]octadec-9-enamide (PubChem CID 67795636) has the molecular formula C32H59N3O5 and a molecular weight of 565.84 g/mol. Its IUPAC name is (Z)-N-[[1-[3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl]octadec-9-enamide.

Molecular Properties

Compound Name(Z)-N-[[1-[3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl]octadec-9-enamide
PubChem CID67795636
Molecular FormulaC32H59N3O5
Molecular Weight565.84 g/mol
Exact Mass565.45
IUPAC Name(Z)-N-[[1-[3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl]octadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCC1CCCN1C(=O)CCNC(=O)[C@@H](O)C(C)(C)CO
InChIInChI=1S/C32H59N3O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-28(37)34-25-27-20-19-24-35(27)29(38)22-23-33-31(40)30(39)32(2,3)26-36/h11-12,27,30,36,39H,4-10,13-26H2,1-3H3,(H,33,40)(H,34,37)/b12-11-/t27?,30-/m1/s1
InChIKeyPUYMMMAWAYWMGW-NYONQFRGSA-N
XLogP5.02
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.84
LogP ≤ 55.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-octadec-9-enoylpyrrolidin-2-yl]methyl 3-[2-(2,4-dihydroxy-3,3-dimethylbutanoyl)hydrazinyl]propanoate
CID 67795557
(E)-N-[3-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]piperidin-1-yl]octadec-9-enamide
CID 19893680
[(2S)-1-octadec-9-enoylpyrrolidin-2-yl]methyl 3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoate
CID 67795052
(Z)-N-[3-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]phenyl]octadec-9-enamide
CID 67795725
N-[3-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]phenyl]octadec-9-enamide
CID 54370110
(2R)-N-[4-(cyclohexylmethylamino)-4-oxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 25169721
(2R)-N-[3-(cyclohexylmethylamino)-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 25172000
3-amino-N-[(1-tridecanoylpiperidin-2-yl)methyl]propanamide;(E)-but-2-enedioic acid
CID 19778253
1-[2-(2-hydroxypropyl)pyrrolidin-1-yl]nonan-1-one
CID 79547123
[(3R)-4-[[3-[2-[[(Z)-hexadec-9-enoyl]amino]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen phosphate
CID 165430625
methyl (2S)-1-[(Z)-docos-13-enoyl]pyrrolidine-2-carboxylate
CID 70363053
(2S)-1-octadec-9-enoylpyrrolidine-2-carboxylic acid
CID 54443907

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[[1-[3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl]octadec-9-enamide?
The IUPAC name of (Z)-N-[[1-[3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl]octadec-9-enamide (CID 67795636) is (Z)-N-[[1-[3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl]octadec-9-enamide.
What is the SMILES notation for (Z)-N-[[1-[3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl]octadec-9-enamide?
The canonical SMILES for (Z)-N-[[1-[3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl]octadec-9-enamide is CCCCCCCC/C=C\CCCCCCCC(=O)NCC1CCCN1C(=O)CCNC(=O)[C@@H](O)C(C)(C)CO.
What is the InChIKey of (Z)-N-[[1-[3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl]octadec-9-enamide?
The InChIKey is PUYMMMAWAYWMGW-NYONQFRGSA-N. The full InChI is InChI=1S/C32H59N3O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-28(37)34-25-27-20-19-24-35(27)29(38)22-23-33-31(40)30(39)32(2,3)26-36/h11-12,27,30,36,39H,4-10,13-26H2,1-3H3,(H,33,40)(H,34,37)/b12-11-/t27?,30-/m1/s1.
What are the key properties of (Z)-N-[[1-[3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl]octadec-9-enamide?
(Z)-N-[[1-[3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl]octadec-9-enamide has a molecular weight of 565.84 g/mol, XLogP of 5.02, 23 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[[1-[3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl]octadec-9-enamide is sourced from PubChem (CID 67795636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).