N-[3-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-3-oxopropyl]-4-methyl-4-[3-methyl-3-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]butoxy]pentanamide

C41H56N4O5S2 — CID 171560842

IUPACN-[3-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-3-oxopropyl]-4-methyl-4-[3-methyl-3-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]butoxy]pentanamide
SMILESC=Cc1ccccc1N(Cc1ccccc1CC)C(=O)CCNC(=O)CCC(C)(C)OCCC(C)(C)OCCNC(=O)CCSSc1ccccn1
InChIInChI=1S/C41H56N4O5S2/c1-7-32-15-9-10-17-34(32)31-45(35-18-12-11-16-33(35)8-2)39(48)21-26-42-36(46)20-23-40(3,4)49-28-24-41(5,6)50-29-27-43-37(47)22-30-51-52-38-19-13-14-25-44-38/h8-19,25H,2,7,20-24,26-31H2,1,3-6H3,(H,42,46)(H,43,47)
InChIKeyFYRLPNWBQINCDU-UHFFFAOYSA-N
MW749.06 g/mol
LogP8.03
Rot. Bonds24

About N-[3-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-3-oxopropyl]-4-methyl-4-[3-methyl-3-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]butoxy]pentanamide

N-[3-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-3-oxopropyl]-4-methyl-4-[3-methyl-3-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]butoxy]pentanamide (PubChem CID 171560842) has the molecular formula C41H56N4O5S2 and a molecular weight of 749.06 g/mol. Its IUPAC name is N-[3-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-3-oxopropyl]-4-methyl-4-[3-methyl-3-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]butoxy]pentanamide.

Molecular Properties

Compound NameN-[3-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-3-oxopropyl]-4-methyl-4-[3-methyl-3-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]butoxy]pentanamide
PubChem CID171560842
Molecular FormulaC41H56N4O5S2
Molecular Weight749.06 g/mol
Exact Mass748.37
IUPAC NameN-[3-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-3-oxopropyl]-4-methyl-4-[3-methyl-3-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]butoxy]pentanamide
SMILESC=Cc1ccccc1N(Cc1ccccc1CC)C(=O)CCNC(=O)CCC(C)(C)OCCC(C)(C)OCCNC(=O)CCSSc1ccccn1
InChIInChI=1S/C41H56N4O5S2/c1-7-32-15-9-10-17-34(32)31-45(35-18-12-11-16-33(35)8-2)39(48)21-26-42-36(46)20-23-40(3,4)49-28-24-41(5,6)50-29-27-43-37(47)22-30-51-52-38-19-13-14-25-44-38/h8-19,25H,2,7,20-24,26-31H2,1,3-6H3,(H,42,46)(H,43,47)
InChIKeyFYRLPNWBQINCDU-UHFFFAOYSA-N
XLogP8.03
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.06
LogP ≤ 58.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-3-oxopropyl]-4-methyl-4-[3-methyl-3-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]butoxy]pentanamide?
The IUPAC name of N-[3-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-3-oxopropyl]-4-methyl-4-[3-methyl-3-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]butoxy]pentanamide (CID 171560842) is N-[3-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-3-oxopropyl]-4-methyl-4-[3-methyl-3-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]butoxy]pentanamide.
What is the SMILES notation for N-[3-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-3-oxopropyl]-4-methyl-4-[3-methyl-3-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]butoxy]pentanamide?
The canonical SMILES for N-[3-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-3-oxopropyl]-4-methyl-4-[3-methyl-3-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]butoxy]pentanamide is C=Cc1ccccc1N(Cc1ccccc1CC)C(=O)CCNC(=O)CCC(C)(C)OCCC(C)(C)OCCNC(=O)CCSSc1ccccn1.
What is the InChIKey of N-[3-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-3-oxopropyl]-4-methyl-4-[3-methyl-3-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]butoxy]pentanamide?
The InChIKey is FYRLPNWBQINCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H56N4O5S2/c1-7-32-15-9-10-17-34(32)31-45(35-18-12-11-16-33(35)8-2)39(48)21-26-42-36(46)20-23-40(3,4)49-28-24-41(5,6)50-29-27-43-37(47)22-30-51-52-38-19-13-14-25-44-38/h8-19,25H,2,7,20-24,26-31H2,1,3-6H3,(H,42,46)(H,43,47).
What are the key properties of N-[3-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-3-oxopropyl]-4-methyl-4-[3-methyl-3-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]butoxy]pentanamide?
N-[3-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-3-oxopropyl]-4-methyl-4-[3-methyl-3-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]butoxy]pentanamide has a molecular weight of 749.06 g/mol, XLogP of 8.03, 24 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-3-oxopropyl]-4-methyl-4-[3-methyl-3-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]butoxy]pentanamide is sourced from PubChem (CID 171560842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).