[(2S)-1-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] pent-4-enoate

C24H34N2O5 — CID 6606788

IUPAC[(2S)-1-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] pent-4-enoate
SMILESC=CCCC(=O)O[C@@H](C)CNC(=O)[C@H](CC=C)CC(=O)N(CCO)Cc1ccccc1
InChIInChI=1S/C24H34N2O5/c1-4-6-13-23(29)31-19(3)17-25-24(30)21(10-5-2)16-22(28)26(14-15-27)18-20-11-8-7-9-12-20/h4-5,7-9,11-12,19,21,27H,1-2,6,10,13-18H2,3H3,(H,25,30)/t19-,21+/m0/s1
InChIKeyKSVSYJOGTLOBNC-PZJWPPBQSA-N
MW430.55 g/mol
LogP2.60
Rot. Bonds15

About [(2S)-1-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] pent-4-enoate

[(2S)-1-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] pent-4-enoate (PubChem CID 6606788) has the molecular formula C24H34N2O5 and a molecular weight of 430.55 g/mol. Its IUPAC name is [(2S)-1-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] pent-4-enoate.

Molecular Properties

Compound Name[(2S)-1-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] pent-4-enoate
PubChem CID6606788
Molecular FormulaC24H34N2O5
Molecular Weight430.55 g/mol
Exact Mass430.25
IUPAC Name[(2S)-1-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] pent-4-enoate
SMILESC=CCCC(=O)O[C@@H](C)CNC(=O)[C@H](CC=C)CC(=O)N(CCO)Cc1ccccc1
InChIInChI=1S/C24H34N2O5/c1-4-6-13-23(29)31-19(3)17-25-24(30)21(10-5-2)16-22(28)26(14-15-27)18-20-11-8-7-9-12-20/h4-5,7-9,11-12,19,21,27H,1-2,6,10,13-18H2,3H3,(H,25,30)/t19-,21+/m0/s1
InChIKeyKSVSYJOGTLOBNC-PZJWPPBQSA-N
XLogP2.60
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] hex-5-enoate
CID 6606791
[2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-1-phenylethyl] pent-4-enoate
CID 4304504
1-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]propan-2-yl 2-benzylhept-6-enoate
CID 4116323
N'-benzyl-N,N'-bis(2-hydroxyethyl)-2-prop-2-enylbutanediamide
CID 4058759
[(2S)-1-[[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 135961038
(2R)-N'-benzyl-N'-(2-hydroxyethyl)-N-[(2S)-2-hydroxy-2-phenylethyl]-2-prop-2-enylbutanediamide
CID 6607428
[(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] hept-6-enoate
CID 6606395
1-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]propan-2-yl pent-4-enoate
CID 4295583
[2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-3-oxo-3-phenylmethoxypropyl] hept-6-enoate
CID 3574089
[(2R)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] hept-6-enoate
CID 6606425
[(2R)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] hex-5-enoate
CID 6606422
[(2R)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylhex-5-enoate
CID 6607336

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] pent-4-enoate?
The IUPAC name of [(2S)-1-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] pent-4-enoate (CID 6606788) is [(2S)-1-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] pent-4-enoate.
What is the SMILES notation for [(2S)-1-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] pent-4-enoate?
The canonical SMILES for [(2S)-1-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] pent-4-enoate is C=CCCC(=O)O[C@@H](C)CNC(=O)[C@H](CC=C)CC(=O)N(CCO)Cc1ccccc1.
What is the InChIKey of [(2S)-1-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] pent-4-enoate?
The InChIKey is KSVSYJOGTLOBNC-PZJWPPBQSA-N. The full InChI is InChI=1S/C24H34N2O5/c1-4-6-13-23(29)31-19(3)17-25-24(30)21(10-5-2)16-22(28)26(14-15-27)18-20-11-8-7-9-12-20/h4-5,7-9,11-12,19,21,27H,1-2,6,10,13-18H2,3H3,(H,25,30)/t19-,21+/m0/s1.
What are the key properties of [(2S)-1-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] pent-4-enoate?
[(2S)-1-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] pent-4-enoate has a molecular weight of 430.55 g/mol, XLogP of 2.60, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] pent-4-enoate is sourced from PubChem (CID 6606788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).