[(E,4S)-4-[[(2S)-2-[[(2S)-1-[2-(3-methoxyphenyl)-2-oxoethyl]piperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-methylhex-2-enyl] acetate

C33H43N3O6 — CID 10460810

IUPAC[(E,4S)-4-[[(2S)-2-[[(2S)-1-[2-(3-methoxyphenyl)-2-oxoethyl]piperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-methylhex-2-enyl] acetate
SMILESCOc1cccc(C(=O)CN2CCCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](/C=C/COC(C)=O)C(C)C)c1
InChIInChI=1S/C33H43N3O6/c1-23(2)28(16-11-19-42-24(3)37)34-32(39)29(20-25-12-6-5-7-13-25)35-33(40)30-17-8-9-18-36(30)22-31(38)26-14-10-15-27(21-26)41-4/h5-7,10-16,21,23,28-30H,8-9,17-20,22H2,1-4H3,(H,34,39)(H,35,40)/b16-11+/t28-,29+,30+/m1/s1
InChIKeyYULINONWRYHRIP-HAOGZWKISA-N
MW577.72 g/mol
LogP3.72
Rot. Bonds14

About [(E,4S)-4-[[(2S)-2-[[(2S)-1-[2-(3-methoxyphenyl)-2-oxoethyl]piperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-methylhex-2-enyl] acetate

[(E,4S)-4-[[(2S)-2-[[(2S)-1-[2-(3-methoxyphenyl)-2-oxoethyl]piperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-methylhex-2-enyl] acetate (PubChem CID 10460810) has the molecular formula C33H43N3O6 and a molecular weight of 577.72 g/mol. Its IUPAC name is [(E,4S)-4-[[(2S)-2-[[(2S)-1-[2-(3-methoxyphenyl)-2-oxoethyl]piperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-methylhex-2-enyl] acetate.

Molecular Properties

Compound Name[(E,4S)-4-[[(2S)-2-[[(2S)-1-[2-(3-methoxyphenyl)-2-oxoethyl]piperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-methylhex-2-enyl] acetate
PubChem CID10460810
Molecular FormulaC33H43N3O6
Molecular Weight577.72 g/mol
Exact Mass577.32
IUPAC Name[(E,4S)-4-[[(2S)-2-[[(2S)-1-[2-(3-methoxyphenyl)-2-oxoethyl]piperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-methylhex-2-enyl] acetate
SMILESCOc1cccc(C(=O)CN2CCCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](/C=C/COC(C)=O)C(C)C)c1
InChIInChI=1S/C33H43N3O6/c1-23(2)28(16-11-19-42-24(3)37)34-32(39)29(20-25-12-6-5-7-13-25)35-33(40)30-17-8-9-18-36(30)22-31(38)26-14-10-15-27(21-26)41-4/h5-7,10-16,21,23,28-30H,8-9,17-20,22H2,1-4H3,(H,34,39)(H,35,40)/b16-11+/t28-,29+,30+/m1/s1
InChIKeyYULINONWRYHRIP-HAOGZWKISA-N
XLogP3.72
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.72
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E,4S)-4-[[(2S)-2-[[(2S)-1-[2-(3-methoxyphenyl)-2-oxoethyl]piperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-methylhex-2-enyl] acetate?
The IUPAC name of [(E,4S)-4-[[(2S)-2-[[(2S)-1-[2-(3-methoxyphenyl)-2-oxoethyl]piperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-methylhex-2-enyl] acetate (CID 10460810) is [(E,4S)-4-[[(2S)-2-[[(2S)-1-[2-(3-methoxyphenyl)-2-oxoethyl]piperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-methylhex-2-enyl] acetate.
What is the SMILES notation for [(E,4S)-4-[[(2S)-2-[[(2S)-1-[2-(3-methoxyphenyl)-2-oxoethyl]piperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-methylhex-2-enyl] acetate?
The canonical SMILES for [(E,4S)-4-[[(2S)-2-[[(2S)-1-[2-(3-methoxyphenyl)-2-oxoethyl]piperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-methylhex-2-enyl] acetate is COc1cccc(C(=O)CN2CCCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](/C=C/COC(C)=O)C(C)C)c1.
What is the InChIKey of [(E,4S)-4-[[(2S)-2-[[(2S)-1-[2-(3-methoxyphenyl)-2-oxoethyl]piperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-methylhex-2-enyl] acetate?
The InChIKey is YULINONWRYHRIP-HAOGZWKISA-N. The full InChI is InChI=1S/C33H43N3O6/c1-23(2)28(16-11-19-42-24(3)37)34-32(39)29(20-25-12-6-5-7-13-25)35-33(40)30-17-8-9-18-36(30)22-31(38)26-14-10-15-27(21-26)41-4/h5-7,10-16,21,23,28-30H,8-9,17-20,22H2,1-4H3,(H,34,39)(H,35,40)/b16-11+/t28-,29+,30+/m1/s1.
What are the key properties of [(E,4S)-4-[[(2S)-2-[[(2S)-1-[2-(3-methoxyphenyl)-2-oxoethyl]piperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-methylhex-2-enyl] acetate?
[(E,4S)-4-[[(2S)-2-[[(2S)-1-[2-(3-methoxyphenyl)-2-oxoethyl]piperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-methylhex-2-enyl] acetate has a molecular weight of 577.72 g/mol, XLogP of 3.72, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,4S)-4-[[(2S)-2-[[(2S)-1-[2-(3-methoxyphenyl)-2-oxoethyl]piperidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-methylhex-2-enyl] acetate is sourced from PubChem (CID 10460810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).