[(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] hept-6-enoate

C28H42N2O5 — CID 6606395

IUPAC[(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] hept-6-enoate
SMILESC=CCCCCC(=O)OC[C@@H](NC(=O)[C@H](CC=C)CC(=O)N(CCO)Cc1ccccc1)C(C)C
InChIInChI=1S/C28H42N2O5/c1-5-7-8-12-16-27(33)35-21-25(22(3)4)29-28(34)24(13-6-2)19-26(32)30(17-18-31)20-23-14-10-9-11-15-23/h5-6,9-11,14-15,22,24-25,31H,1-2,7-8,12-13,16-21H2,3-4H3,(H,29,34)/t24-,25-/m1/s1
InChIKeyUTZFXHDYLMDHBT-JWQCQUIFSA-N
MW486.65 g/mol
LogP4.02
Rot. Bonds18

About [(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] hept-6-enoate

[(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] hept-6-enoate (PubChem CID 6606395) has the molecular formula C28H42N2O5 and a molecular weight of 486.65 g/mol. Its IUPAC name is [(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] hept-6-enoate.

Molecular Properties

Compound Name[(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] hept-6-enoate
PubChem CID6606395
Molecular FormulaC28H42N2O5
Molecular Weight486.65 g/mol
Exact Mass486.31
IUPAC Name[(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] hept-6-enoate
SMILESC=CCCCCC(=O)OC[C@@H](NC(=O)[C@H](CC=C)CC(=O)N(CCO)Cc1ccccc1)C(C)C
InChIInChI=1S/C28H42N2O5/c1-5-7-8-12-16-27(33)35-21-25(22(3)4)29-28(34)24(13-6-2)19-26(32)30(17-18-31)20-23-14-10-9-11-15-23/h5-6,9-11,14-15,22,24-25,31H,1-2,7-8,12-13,16-21H2,3-4H3,(H,29,34)/t24-,25-/m1/s1
InChIKeyUTZFXHDYLMDHBT-JWQCQUIFSA-N
XLogP4.02
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.65
LogP ≤ 54.02
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

[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
[(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] (2R)-2-benzylpent-4-enoate
CID 6606389
[(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-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] hex-5-enoate
CID 6606791
[(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-benzylhept-6-enoate
CID 6605350
[(2S)-1-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] pent-4-enoate
CID 6606788
[(1S,2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-benzylhept-6-enoate
CID 6607239
[(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-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylhex-5-enoate
CID 6607336
N'-benzyl-N,N'-bis(2-hydroxyethyl)-2-prop-2-enylbutanediamide
CID 4058759
[(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2R)-2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 6606328

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] hept-6-enoate?
The IUPAC name of [(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] hept-6-enoate (CID 6606395) is [(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] hept-6-enoate.
What is the SMILES notation for [(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] hept-6-enoate?
The canonical SMILES for [(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] hept-6-enoate is C=CCCCCC(=O)OC[C@@H](NC(=O)[C@H](CC=C)CC(=O)N(CCO)Cc1ccccc1)C(C)C.
What is the InChIKey of [(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] hept-6-enoate?
The InChIKey is UTZFXHDYLMDHBT-JWQCQUIFSA-N. The full InChI is InChI=1S/C28H42N2O5/c1-5-7-8-12-16-27(33)35-21-25(22(3)4)29-28(34)24(13-6-2)19-26(32)30(17-18-31)20-23-14-10-9-11-15-23/h5-6,9-11,14-15,22,24-25,31H,1-2,7-8,12-13,16-21H2,3-4H3,(H,29,34)/t24-,25-/m1/s1.
What are the key properties of [(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] hept-6-enoate?
[(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] hept-6-enoate has a molecular weight of 486.65 g/mol, XLogP of 4.02, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] hept-6-enoate is sourced from PubChem (CID 6606395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).