[2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3,3-dimethylbutyl] hex-5-enoate

C28H42N2O5 — CID 4059543

IUPAC[2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3,3-dimethylbutyl] hex-5-enoate
SMILESC=CCCCC(=O)OCC(NC(=O)C(CC=C)CC(=O)NC(CO)Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C28H42N2O5/c1-6-8-10-16-26(33)35-20-24(28(3,4)5)30-27(34)22(13-7-2)18-25(32)29-23(19-31)17-21-14-11-9-12-15-21/h6-7,9,11-12,14-15,22-24,31H,1-2,8,10,13,16-20H2,3-5H3,(H,29,32)(H,30,34)
InChIKeyPRKAHLQQEZHFNG-UHFFFAOYSA-N
MW486.65 g/mol
LogP3.72
Rot. Bonds16

About [2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3,3-dimethylbutyl] hex-5-enoate

[2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3,3-dimethylbutyl] hex-5-enoate (PubChem CID 4059543) has the molecular formula C28H42N2O5 and a molecular weight of 486.65 g/mol. Its IUPAC name is [2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3,3-dimethylbutyl] hex-5-enoate.

Molecular Properties

Compound Name[2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3,3-dimethylbutyl] hex-5-enoate
PubChem CID4059543
Molecular FormulaC28H42N2O5
Molecular Weight486.65 g/mol
Exact Mass486.31
IUPAC Name[2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3,3-dimethylbutyl] hex-5-enoate
SMILESC=CCCCC(=O)OCC(NC(=O)C(CC=C)CC(=O)NC(CO)Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C28H42N2O5/c1-6-8-10-16-26(33)35-20-24(28(3,4)5)30-27(34)22(13-7-2)18-25(32)29-23(19-31)17-21-14-11-9-12-15-21/h6-7,9,11-12,14-15,22-24,31H,1-2,8,10,13,16-20H2,3-5H3,(H,29,32)(H,30,34)
InChIKeyPRKAHLQQEZHFNG-UHFFFAOYSA-N
XLogP3.72
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.65
LogP ≤ 53.72
H-Bond Donors ≤ 53
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)-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-benzylhept-6-enoate
CID 6605783
[2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3,3-dimethylbutyl] 2-benzylhex-5-enoate
CID 3676073
[(2S)-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-benzylhex-5-enoate
CID 6605781
[(2S)-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] pent-4-enoate
CID 6605939
[(2R)-2-[[(2S)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] hept-6-enoate
CID 122406209
[2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-methylpropyl] hept-6-enoate
CID 6606919
[(2S)-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] hex-5-enoate
CID 6606580
2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]ethyl hept-6-enoate
CID 6605348
[(2R)-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] hept-6-enoate
CID 6607357
[(2R)-3-benzylsulfanyl-2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] pent-4-enoate
CID 6605805
N,N'-bis(1-hydroxy-3-phenylpropan-2-yl)-2-prop-2-enylbutanediamide
CID 4070898
2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]ethyl pent-4-enoate
CID 6605307

Frequently Asked Questions

What is the IUPAC name of [2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3,3-dimethylbutyl] hex-5-enoate?
The IUPAC name of [2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3,3-dimethylbutyl] hex-5-enoate (CID 4059543) is [2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3,3-dimethylbutyl] hex-5-enoate.
What is the SMILES notation for [2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3,3-dimethylbutyl] hex-5-enoate?
The canonical SMILES for [2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3,3-dimethylbutyl] hex-5-enoate is C=CCCCC(=O)OCC(NC(=O)C(CC=C)CC(=O)NC(CO)Cc1ccccc1)C(C)(C)C.
What is the InChIKey of [2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3,3-dimethylbutyl] hex-5-enoate?
The InChIKey is PRKAHLQQEZHFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N2O5/c1-6-8-10-16-26(33)35-20-24(28(3,4)5)30-27(34)22(13-7-2)18-25(32)29-23(19-31)17-21-14-11-9-12-15-21/h6-7,9,11-12,14-15,22-24,31H,1-2,8,10,13,16-20H2,3-5H3,(H,29,32)(H,30,34).
What are the key properties of [2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3,3-dimethylbutyl] hex-5-enoate?
[2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3,3-dimethylbutyl] hex-5-enoate has a molecular weight of 486.65 g/mol, XLogP of 3.72, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3,3-dimethylbutyl] hex-5-enoate is sourced from PubChem (CID 4059543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).