(2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide

C26H34N2O4 — CID 100514999

IUPAC(2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
SMILESCC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C26H34N2O4/c1-4-22(26(30)27-17-19(2)3)28(15-14-20-8-6-5-7-9-20)25(29)13-11-21-10-12-23-24(16-21)32-18-31-23/h5-10,12,16,19,22H,4,11,13-15,17-18H2,1-3H3,(H,27,30)/t22-/m1/s1
InChIKeyHQSOEPNMMQHQKB-JOCHJYFZSA-N
MW438.57 g/mol
LogP3.97
Rot. Bonds11

About (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide

(2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide (PubChem CID 100514999) has the molecular formula C26H34N2O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name(2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
PubChem CID100514999
Molecular FormulaC26H34N2O4
Molecular Weight438.57 g/mol
Exact Mass438.25
IUPAC Name(2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
SMILESCC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C26H34N2O4/c1-4-22(26(30)27-17-19(2)3)28(15-14-20-8-6-5-7-9-20)25(29)13-11-21-10-12-23-24(16-21)32-18-31-23/h5-10,12,16,19,22H,4,11,13-15,17-18H2,1-3H3,(H,27,30)/t22-/m1/s1
InChIKeyHQSOEPNMMQHQKB-JOCHJYFZSA-N
XLogP3.97
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-methylpropyl)-2-[2-phenylethyl(3-phenylpropanoyl)amino]butanamide
CID 132704439
(2R)-N-(2-methylpropyl)-2-[2-phenylethyl(3-phenylpropanoyl)amino]butanamide
CID 100509553
(2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-benzylamino]-N-propylbutanamide
CID 100542653
(2R)-2-[3-(3,4-diethoxyphenyl)propanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100514313
(2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100513473
(2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100508487
(2R)-2-[3-(2-chlorophenyl)propanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100514701
2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-methylphenyl)methyl]amino]-N-ethylbutanamide
CID 132663618
2-[3-(1,3-benzodioxol-5-yl)propanoyl-benzylamino]-N-ethylpropanamide
CID 132657376
(2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100549449
(2R)-N-[(2S)-butan-2-yl]-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-(2-phenylethyl)amino]propanamide
CID 100638590
(2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100718522

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
The IUPAC name of (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide (CID 100514999) is (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide is CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CCc1ccc2c(c1)OCO2.
What is the InChIKey of (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
The InChIKey is HQSOEPNMMQHQKB-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H34N2O4/c1-4-22(26(30)27-17-19(2)3)28(15-14-20-8-6-5-7-9-20)25(29)13-11-21-10-12-23-24(16-21)32-18-31-23/h5-10,12,16,19,22H,4,11,13-15,17-18H2,1-3H3,(H,27,30)/t22-/m1/s1.
What are the key properties of (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
(2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide has a molecular weight of 438.57 g/mol, XLogP of 3.97, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 100514999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).