(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]piperazin-1-yl]propanamide

C26H32N4O6 — CID 30958888

IUPAC(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]piperazin-1-yl]propanamide
SMILESC[C@@H](C(=O)NCc1ccc2c(c1)OCO2)N1CCN([C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C26H32N4O6/c1-17(25(31)27-13-19-3-5-21-23(11-19)35-15-33-21)29-7-9-30(10-8-29)18(2)26(32)28-14-20-4-6-22-24(12-20)36-16-34-22/h3-6,11-12,17-18H,7-10,13-16H2,1-2H3,(H,27,31)(H,28,32)/t17-,18-/m0/s1
InChIKeyWKDJJUBPLXCEHT-ROUUACIJSA-N
MW496.56 g/mol
LogP1.47
Rot. Bonds8

About (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]piperazin-1-yl]propanamide

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]piperazin-1-yl]propanamide (PubChem CID 30958888) has the molecular formula C26H32N4O6 and a molecular weight of 496.56 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]piperazin-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]piperazin-1-yl]propanamide
PubChem CID30958888
Molecular FormulaC26H32N4O6
Molecular Weight496.56 g/mol
Exact Mass496.23
IUPAC Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]piperazin-1-yl]propanamide
SMILESC[C@@H](C(=O)NCc1ccc2c(c1)OCO2)N1CCN([C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C26H32N4O6/c1-17(25(31)27-13-19-3-5-21-23(11-19)35-15-33-21)29-7-9-30(10-8-29)18(2)26(32)28-14-20-4-6-22-24(12-20)36-16-34-22/h3-6,11-12,17-18H,7-10,13-16H2,1-2H3,(H,27,31)(H,28,32)/t17-,18-/m0/s1
InChIKeyWKDJJUBPLXCEHT-ROUUACIJSA-N
XLogP1.47
TPSA101.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]propanamide
CID 40789924
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]propanamide
CID 40919744
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 4964306
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]propanamide
CID 30635854
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 2506835
(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide
CID 2435381
N-(1,3-benzodioxol-5-ylmethyl)-4-propan-2-ylpiperazine-1-carboxamide
CID 38221399
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(methylamino)propanamide
CID 79202322
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
CID 46458820
(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(methylcarbamoyl)propanamide
CID 8531278
2-(azetidin-3-yl)-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 116677298

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]piperazin-1-yl]propanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]piperazin-1-yl]propanamide (CID 30958888) is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]piperazin-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]piperazin-1-yl]propanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]piperazin-1-yl]propanamide is C[C@@H](C(=O)NCc1ccc2c(c1)OCO2)N1CCN([C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]piperazin-1-yl]propanamide?
The InChIKey is WKDJJUBPLXCEHT-ROUUACIJSA-N. The full InChI is InChI=1S/C26H32N4O6/c1-17(25(31)27-13-19-3-5-21-23(11-19)35-15-33-21)29-7-9-30(10-8-29)18(2)26(32)28-14-20-4-6-22-24(12-20)36-16-34-22/h3-6,11-12,17-18H,7-10,13-16H2,1-2H3,(H,27,31)(H,28,32)/t17-,18-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]piperazin-1-yl]propanamide?
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]piperazin-1-yl]propanamide has a molecular weight of 496.56 g/mol, XLogP of 1.47, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]piperazin-1-yl]propanamide is sourced from PubChem (CID 30958888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).