2-[[2-[(S)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylacetamide

C26H31N3O7S — CID 40657105

IUPAC2-[[2-[(S)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylacetamide
SMILESCOc1ccc(CN(CC(=O)NC2CCCC2)C(=O)C[S@@](=O)CC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C26H31N3O7S/c1-34-21-9-6-18(7-10-21)13-29(14-24(30)27-19-4-2-3-5-19)26(32)16-37(33)15-25(31)28-20-8-11-22-23(12-20)36-17-35-22/h6-12,19H,2-5,13-17H2,1H3,(H,27,30)(H,28,31)/t37-/m0/s1
InChIKeyRTAQMOMMVSAVRJ-QNGWXLTQSA-N
MW529.62 g/mol
LogP2.20
Rot. Bonds11

About 2-[[2-[(S)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylacetamide

2-[[2-[(S)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylacetamide (PubChem CID 40657105) has the molecular formula C26H31N3O7S and a molecular weight of 529.62 g/mol. Its IUPAC name is 2-[[2-[(S)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylacetamide.

Molecular Properties

Compound Name2-[[2-[(S)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylacetamide
PubChem CID40657105
Molecular FormulaC26H31N3O7S
Molecular Weight529.62 g/mol
Exact Mass529.19
IUPAC Name2-[[2-[(S)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylacetamide
SMILESCOc1ccc(CN(CC(=O)NC2CCCC2)C(=O)C[S@@](=O)CC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C26H31N3O7S/c1-34-21-9-6-18(7-10-21)13-29(14-24(30)27-19-4-2-3-5-19)26(32)16-37(33)15-25(31)28-20-8-11-22-23(12-20)36-17-35-22/h6-12,19H,2-5,13-17H2,1H3,(H,27,30)(H,28,31)/t37-/m0/s1
InChIKeyRTAQMOMMVSAVRJ-QNGWXLTQSA-N
XLogP2.20
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.62
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(S)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylacetamide?
The IUPAC name of 2-[[2-[(S)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylacetamide (CID 40657105) is 2-[[2-[(S)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylacetamide.
What is the SMILES notation for 2-[[2-[(S)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylacetamide?
The canonical SMILES for 2-[[2-[(S)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylacetamide is COc1ccc(CN(CC(=O)NC2CCCC2)C(=O)C[S@@](=O)CC(=O)Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 2-[[2-[(S)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylacetamide?
The InChIKey is RTAQMOMMVSAVRJ-QNGWXLTQSA-N. The full InChI is InChI=1S/C26H31N3O7S/c1-34-21-9-6-18(7-10-21)13-29(14-24(30)27-19-4-2-3-5-19)26(32)16-37(33)15-25(31)28-20-8-11-22-23(12-20)36-17-35-22/h6-12,19H,2-5,13-17H2,1H3,(H,27,30)(H,28,31)/t37-/m0/s1.
What are the key properties of 2-[[2-[(S)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylacetamide?
2-[[2-[(S)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylacetamide has a molecular weight of 529.62 g/mol, XLogP of 2.20, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(S)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylacetamide is sourced from PubChem (CID 40657105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).