2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]ethyl hept-6-enoate

C25H36N2O5 — CID 6605348

IUPAC2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]ethyl hept-6-enoate
SMILESC=CCCCCC(=O)OCCNC(=O)[C@H](CC=C)CC(=O)N[C@@H](CO)Cc1ccccc1
InChIInChI=1S/C25H36N2O5/c1-3-5-6-10-14-24(30)32-16-15-26-25(31)21(11-4-2)18-23(29)27-22(19-28)17-20-12-8-7-9-13-20/h3-4,7-9,12-13,21-22,28H,1-2,5-6,10-11,14-19H2,(H,26,31)(H,27,29)/t21-,22-/m1/s1
InChIKeyCVSWTZVHMCDBBB-FGZHOGPDSA-N
MW444.57 g/mol
LogP2.69
Rot. Bonds17

About 2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]ethyl hept-6-enoate

2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]ethyl hept-6-enoate (PubChem CID 6605348) has the molecular formula C25H36N2O5 and a molecular weight of 444.57 g/mol. Its IUPAC name is 2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]ethyl hept-6-enoate.

Molecular Properties

Compound Name2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]ethyl hept-6-enoate
PubChem CID6605348
Molecular FormulaC25H36N2O5
Molecular Weight444.57 g/mol
Exact Mass444.26
IUPAC Name2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]ethyl hept-6-enoate
SMILESC=CCCCCC(=O)OCCNC(=O)[C@H](CC=C)CC(=O)N[C@@H](CO)Cc1ccccc1
InChIInChI=1S/C25H36N2O5/c1-3-5-6-10-14-24(30)32-16-15-26-25(31)21(11-4-2)18-23(29)27-22(19-28)17-20-12-8-7-9-13-20/h3-4,7-9,12-13,21-22,28H,1-2,5-6,10-11,14-19H2,(H,26,31)(H,27,29)/t21-,22-/m1/s1
InChIKeyCVSWTZVHMCDBBB-FGZHOGPDSA-N
XLogP2.69
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 52.69
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

2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]ethyl pent-4-enoate
CID 6605307
[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
[(1S)-2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] hept-6-enoate
CID 135739252
[(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-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]-3,3-dimethylbutyl] hex-5-enoate
CID 4059543
[(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
[(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
1-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]propan-2-yl pent-4-enoate
CID 4295583
N,N'-bis(1-hydroxy-3-phenylpropan-2-yl)-2-prop-2-enylbutanediamide
CID 4070898
2-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]ethyl (2R)-2-benzylhex-5-enoate
CID 122404812
[(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
[(2S)-1-[[(2S)-2-[2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] hex-5-enoate
CID 122411389

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]ethyl hept-6-enoate?
The IUPAC name of 2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]ethyl hept-6-enoate (CID 6605348) is 2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]ethyl hept-6-enoate.
What is the SMILES notation for 2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]ethyl hept-6-enoate?
The canonical SMILES for 2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]ethyl hept-6-enoate is C=CCCCCC(=O)OCCNC(=O)[C@H](CC=C)CC(=O)N[C@@H](CO)Cc1ccccc1.
What is the InChIKey of 2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]ethyl hept-6-enoate?
The InChIKey is CVSWTZVHMCDBBB-FGZHOGPDSA-N. The full InChI is InChI=1S/C25H36N2O5/c1-3-5-6-10-14-24(30)32-16-15-26-25(31)21(11-4-2)18-23(29)27-22(19-28)17-20-12-8-7-9-13-20/h3-4,7-9,12-13,21-22,28H,1-2,5-6,10-11,14-19H2,(H,26,31)(H,27,29)/t21-,22-/m1/s1.
What are the key properties of 2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]ethyl hept-6-enoate?
2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]ethyl hept-6-enoate has a molecular weight of 444.57 g/mol, XLogP of 2.69, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]ethyl hept-6-enoate is sourced from PubChem (CID 6605348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).