(2R)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-benzylamino]-N-propan-2-ylbutanamide

C24H31N3O6S — CID 100731265

IUPAC(2R)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-benzylamino]-N-propan-2-ylbutanamide
SMILESCC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O
InChIInChI=1S/C24H31N3O6S/c1-5-20(24(29)25-17(2)3)26(14-18-9-7-6-8-10-18)23(28)15-27(34(4,30)31)19-11-12-21-22(13-19)33-16-32-21/h6-13,17,20H,5,14-16H2,1-4H3,(H,25,29)/t20-/m1/s1
InChIKeyVWIPFWQEPAVERV-HXUWFJFHSA-N
MW489.59 g/mol
LogP2.51
Rot. Bonds10

About (2R)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-benzylamino]-N-propan-2-ylbutanamide

(2R)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-benzylamino]-N-propan-2-ylbutanamide (PubChem CID 100731265) has the molecular formula C24H31N3O6S and a molecular weight of 489.59 g/mol. Its IUPAC name is (2R)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-benzylamino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-benzylamino]-N-propan-2-ylbutanamide
PubChem CID100731265
Molecular FormulaC24H31N3O6S
Molecular Weight489.59 g/mol
Exact Mass489.19
IUPAC Name(2R)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-benzylamino]-N-propan-2-ylbutanamide
SMILESCC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O
InChIInChI=1S/C24H31N3O6S/c1-5-20(24(29)25-17(2)3)26(14-18-9-7-6-8-10-18)23(28)15-27(34(4,30)31)19-11-12-21-22(13-19)33-16-32-21/h6-13,17,20H,5,14-16H2,1-4H3,(H,25,29)/t20-/m1/s1
InChIKeyVWIPFWQEPAVERV-HXUWFJFHSA-N
XLogP2.51
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132680371
2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132730829
(2S)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-benzylamino]-N-[(2S)-butan-2-yl]propanamide
CID 125074790
2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132682538
2-[(2-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-propan-2-ylbutanamide
CID 132685925
2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133150925
2-[benzyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 132677269
(2S)-2-[benzyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 100731475
(2S)-2-[benzyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 100729386
(2R)-2-[benzyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 125053800
(2S)-2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-benzylamino]-N-[(2S)-butan-2-yl]butanamide
CID 125098969
(2S)-2-[benzyl-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 100729987

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-benzylamino]-N-propan-2-ylbutanamide?
The IUPAC name of (2R)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-benzylamino]-N-propan-2-ylbutanamide (CID 100731265) is (2R)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-benzylamino]-N-propan-2-ylbutanamide.
What is the SMILES notation for (2R)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-benzylamino]-N-propan-2-ylbutanamide?
The canonical SMILES for (2R)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-benzylamino]-N-propan-2-ylbutanamide is CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O.
What is the InChIKey of (2R)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-benzylamino]-N-propan-2-ylbutanamide?
The InChIKey is VWIPFWQEPAVERV-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H31N3O6S/c1-5-20(24(29)25-17(2)3)26(14-18-9-7-6-8-10-18)23(28)15-27(34(4,30)31)19-11-12-21-22(13-19)33-16-32-21/h6-13,17,20H,5,14-16H2,1-4H3,(H,25,29)/t20-/m1/s1.
What are the key properties of (2R)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-benzylamino]-N-propan-2-ylbutanamide?
(2R)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-benzylamino]-N-propan-2-ylbutanamide has a molecular weight of 489.59 g/mol, XLogP of 2.51, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-benzylamino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 100731265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).