1,3-dihydroxypropan-2-yl 4-[[(Z)-hex-3-enoyl]amino]-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]butanoate

C26H40N2O6 — CID 89433539

IUPAC1,3-dihydroxypropan-2-yl 4-[[(Z)-hex-3-enoyl]amino]-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]butanoate
SMILESCC/C=C\CC(=O)NCCC(NC(=O)C(C)c1ccc(CC(C)C)cc1)C(=O)OC(CO)CO
InChIInChI=1S/C26H40N2O6/c1-5-6-7-8-24(31)27-14-13-23(26(33)34-22(16-29)17-30)28-25(32)19(4)21-11-9-20(10-12-21)15-18(2)3/h6-7,9-12,18-19,22-23,29-30H,5,8,13-17H2,1-4H3,(H,27,31)(H,28,32)/b7-6-
InChIKeyKRWFDLNQEVTOED-SREVYHEPSA-N
MW476.61 g/mol
LogP2.23
Rot. Bonds15

About 1,3-dihydroxypropan-2-yl 4-[[(Z)-hex-3-enoyl]amino]-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]butanoate

1,3-dihydroxypropan-2-yl 4-[[(Z)-hex-3-enoyl]amino]-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]butanoate (PubChem CID 89433539) has the molecular formula C26H40N2O6 and a molecular weight of 476.61 g/mol. Its IUPAC name is 1,3-dihydroxypropan-2-yl 4-[[(Z)-hex-3-enoyl]amino]-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]butanoate.

Molecular Properties

Compound Name1,3-dihydroxypropan-2-yl 4-[[(Z)-hex-3-enoyl]amino]-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]butanoate
PubChem CID89433539
Molecular FormulaC26H40N2O6
Molecular Weight476.61 g/mol
Exact Mass476.29
IUPAC Name1,3-dihydroxypropan-2-yl 4-[[(Z)-hex-3-enoyl]amino]-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]butanoate
SMILESCC/C=C\CC(=O)NCCC(NC(=O)C(C)c1ccc(CC(C)C)cc1)C(=O)OC(CO)CO
InChIInChI=1S/C26H40N2O6/c1-5-6-7-8-24(31)27-14-13-23(26(33)34-22(16-29)17-30)28-25(32)19(4)21-11-9-20(10-12-21)15-18(2)3/h6-7,9-12,18-19,22-23,29-30H,5,8,13-17H2,1-4H3,(H,27,31)(H,28,32)/b7-6-
InChIKeyKRWFDLNQEVTOED-SREVYHEPSA-N
XLogP2.23
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-[3-hydroxy-5-[2-[4-(2-methylpropyl)phenyl]propanoylamino]pentyl]hex-3-enamide
CID 89433536
(2R)-N-[(2S)-1-hydroxypropan-2-yl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 11817897
N-(1-aminobutyl)-2-[4-(2-methylpropyl)phenyl]propanamide
CID 89455397
(4Z,7Z,10Z,13Z,16Z,19Z)-N-[2-[methyl-[2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]ethyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 53378535
methyl (2S)-2-[[(2R)-4-amino-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-4-oxobutanoyl]amino]propanoate
CID 146388769
N-butan-2-yl-2-[4-(2-methylpropyl)phenyl]propanamide
CID 11841279
3-methyl-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]pentanamide
CID 175979048
(2S)-3-methoxy-2-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoic acid
CID 68530815
N-[2-(2-hydroxyethoxy)ethyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 85068622
methyl (2R)-3-(dimethylamino)-2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propanoate
CID 69236269
2-[4-(2-methylpropyl)phenyl]propanehydrazide
CID 2736674
(2R)-N-ethyl-2-[4-(2-methylpropyl)phenyl]propanamide;molecular hydrogen
CID 166540473

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxypropan-2-yl 4-[[(Z)-hex-3-enoyl]amino]-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]butanoate?
The IUPAC name of 1,3-dihydroxypropan-2-yl 4-[[(Z)-hex-3-enoyl]amino]-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]butanoate (CID 89433539) is 1,3-dihydroxypropan-2-yl 4-[[(Z)-hex-3-enoyl]amino]-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]butanoate.
What is the SMILES notation for 1,3-dihydroxypropan-2-yl 4-[[(Z)-hex-3-enoyl]amino]-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]butanoate?
The canonical SMILES for 1,3-dihydroxypropan-2-yl 4-[[(Z)-hex-3-enoyl]amino]-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]butanoate is CC/C=C\CC(=O)NCCC(NC(=O)C(C)c1ccc(CC(C)C)cc1)C(=O)OC(CO)CO.
What is the InChIKey of 1,3-dihydroxypropan-2-yl 4-[[(Z)-hex-3-enoyl]amino]-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]butanoate?
The InChIKey is KRWFDLNQEVTOED-SREVYHEPSA-N. The full InChI is InChI=1S/C26H40N2O6/c1-5-6-7-8-24(31)27-14-13-23(26(33)34-22(16-29)17-30)28-25(32)19(4)21-11-9-20(10-12-21)15-18(2)3/h6-7,9-12,18-19,22-23,29-30H,5,8,13-17H2,1-4H3,(H,27,31)(H,28,32)/b7-6-.
What are the key properties of 1,3-dihydroxypropan-2-yl 4-[[(Z)-hex-3-enoyl]amino]-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]butanoate?
1,3-dihydroxypropan-2-yl 4-[[(Z)-hex-3-enoyl]amino]-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]butanoate has a molecular weight of 476.61 g/mol, XLogP of 2.23, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxypropan-2-yl 4-[[(Z)-hex-3-enoyl]amino]-2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]butanoate is sourced from PubChem (CID 89433539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).