[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate

C25H29N3O9S — CID 4841696

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate
SMILESCC(C)C(NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)OCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C25H29N3O9S/c1-16(2)23(25(31)35-14-22(29)26-18-6-7-20-21(13-18)37-15-36-20)27-24(30)17-4-3-5-19(12-17)38(32,33)28-8-10-34-11-9-28/h3-7,12-13,16,23H,8-11,14-15H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyMKCJZOQUUCOOJD-UHFFFAOYSA-N
MW547.59 g/mol
LogP1.37
Rot. Bonds9

About [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate (PubChem CID 4841696) has the molecular formula C25H29N3O9S and a molecular weight of 547.59 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate
PubChem CID4841696
Molecular FormulaC25H29N3O9S
Molecular Weight547.59 g/mol
Exact Mass547.16
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate
SMILESCC(C)C(NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)OCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C25H29N3O9S/c1-16(2)23(25(31)35-14-22(29)26-18-6-7-20-21(13-18)37-15-36-20)27-24(30)17-4-3-5-19(12-17)38(32,33)28-8-10-34-11-9-28/h3-7,12-13,16,23H,8-11,14-15H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyMKCJZOQUUCOOJD-UHFFFAOYSA-N
XLogP1.37
TPSA149.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.59
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate (CID 4841696) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate is CC(C)C(NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)OCC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate?
The InChIKey is MKCJZOQUUCOOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O9S/c1-16(2)23(25(31)35-14-22(29)26-18-6-7-20-21(13-18)37-15-36-20)27-24(30)17-4-3-5-19(12-17)38(32,33)28-8-10-34-11-9-28/h3-7,12-13,16,23H,8-11,14-15H2,1-2H3,(H,26,29)(H,27,30).
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate has a molecular weight of 547.59 g/mol, XLogP of 1.37, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate is sourced from PubChem (CID 4841696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).