[(2S)-1-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] hex-5-enoate

C25H36N2O5 — CID 6606791

IUPAC[(2S)-1-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] hex-5-enoate
SMILESC=CCCCC(=O)O[C@@H](C)CNC(=O)[C@H](CC=C)CC(=O)N(CCO)Cc1ccccc1
InChIInChI=1S/C25H36N2O5/c1-4-6-8-14-24(30)32-20(3)18-26-25(31)22(11-5-2)17-23(29)27(15-16-28)19-21-12-9-7-10-13-21/h4-5,7,9-10,12-13,20,22,28H,1-2,6,8,11,14-19H2,3H3,(H,26,31)/t20-,22+/m0/s1
InChIKeyBSNYQMPRCLPQJP-RBBKRZOGSA-N
MW444.57 g/mol
LogP2.99
Rot. Bonds16

About [(2S)-1-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] hex-5-enoate

[(2S)-1-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] hex-5-enoate (PubChem CID 6606791) has the molecular formula C25H36N2O5 and a molecular weight of 444.57 g/mol. Its IUPAC name is [(2S)-1-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] hex-5-enoate.

Molecular Properties

Compound Name[(2S)-1-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] hex-5-enoate
PubChem CID6606791
Molecular FormulaC25H36N2O5
Molecular Weight444.57 g/mol
Exact Mass444.26
IUPAC Name[(2S)-1-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] hex-5-enoate
SMILESC=CCCCC(=O)O[C@@H](C)CNC(=O)[C@H](CC=C)CC(=O)N(CCO)Cc1ccccc1
InChIInChI=1S/C25H36N2O5/c1-4-6-8-14-24(30)32-20(3)18-26-25(31)22(11-5-2)17-23(29)27(15-16-28)19-21-12-9-7-10-13-21/h4-5,7,9-10,12-13,20,22,28H,1-2,6,8,11,14-19H2,3H3,(H,26,31)/t20-,22+/m0/s1
InChIKeyBSNYQMPRCLPQJP-RBBKRZOGSA-N
XLogP2.99
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 52.99
H-Bond Donors ≤ 52
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-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] pent-4-enoate
CID 6606788
[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
[(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] hept-6-enoate
CID 6606395
N'-benzyl-N,N'-bis(2-hydroxyethyl)-2-prop-2-enylbutanediamide
CID 4058759
[(2R)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] hex-5-enoate
CID 6606422
[(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
[(2R)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] hept-6-enoate
CID 6606425
[2-[2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoylamino]-3-oxo-3-phenylmethoxypropyl] hept-6-enoate
CID 3574089
[(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-benzylhept-6-enoate
CID 6605350
1-[2-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]pent-4-enoylamino]propan-2-yl pent-4-enoate
CID 4295583

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] hex-5-enoate?
The IUPAC name of [(2S)-1-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] hex-5-enoate (CID 6606791) is [(2S)-1-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] hex-5-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] hex-5-enoate?
The canonical SMILES for [(2S)-1-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] hex-5-enoate is C=CCCCC(=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] hex-5-enoate?
The InChIKey is BSNYQMPRCLPQJP-RBBKRZOGSA-N. The full InChI is InChI=1S/C25H36N2O5/c1-4-6-8-14-24(30)32-20(3)18-26-25(31)22(11-5-2)17-23(29)27(15-16-28)19-21-12-9-7-10-13-21/h4-5,7,9-10,12-13,20,22,28H,1-2,6,8,11,14-19H2,3H3,(H,26,31)/t20-,22+/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] hex-5-enoate?
[(2S)-1-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] hex-5-enoate has a molecular weight of 444.57 g/mol, XLogP of 2.99, 16 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] hex-5-enoate is sourced from PubChem (CID 6606791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).