3-(1,3-benzodioxol-5-yl)-3-[[2-[[(Z)-2-methylsulfanylpent-2-enyl]-(thiophen-2-ylmethyl)amino]-2-oxoethyl]carbamoylamino]propanoic acid;butane

C28H39N3O6S2 — CID 169232165

IUPAC3-(1,3-benzodioxol-5-yl)-3-[[2-[[(Z)-2-methylsulfanylpent-2-enyl]-(thiophen-2-ylmethyl)amino]-2-oxoethyl]carbamoylamino]propanoic acid;butane
SMILESCC/C=C(/CN(Cc1cccs1)C(=O)CNC(=O)NC(CC(=O)O)c1ccc2c(c1)OCO2)SC.CCCC
InChIInChI=1S/C24H29N3O6S2.C4H10/c1-3-5-17(34-2)13-27(14-18-6-4-9-35-18)22(28)12-25-24(31)26-19(11-23(29)30)16-7-8-20-21(10-16)33-15-32-20;1-3-4-2/h4-10,19H,3,11-15H2,1-2H3,(H,29,30)(H2,25,26,31);3-4H2,1-2H3/b17-5-;
InChIKeyAIVPCZXDDNQIDA-PXQSGXIUSA-N
MW577.77 g/mol
LogP5.78
Rot. Bonds13

About 3-(1,3-benzodioxol-5-yl)-3-[[2-[[(Z)-2-methylsulfanylpent-2-enyl]-(thiophen-2-ylmethyl)amino]-2-oxoethyl]carbamoylamino]propanoic acid;butane

3-(1,3-benzodioxol-5-yl)-3-[[2-[[(Z)-2-methylsulfanylpent-2-enyl]-(thiophen-2-ylmethyl)amino]-2-oxoethyl]carbamoylamino]propanoic acid;butane (PubChem CID 169232165) has the molecular formula C28H39N3O6S2 and a molecular weight of 577.77 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-3-[[2-[[(Z)-2-methylsulfanylpent-2-enyl]-(thiophen-2-ylmethyl)amino]-2-oxoethyl]carbamoylamino]propanoic acid;butane.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-3-[[2-[[(Z)-2-methylsulfanylpent-2-enyl]-(thiophen-2-ylmethyl)amino]-2-oxoethyl]carbamoylamino]propanoic acid;butane
PubChem CID169232165
Molecular FormulaC28H39N3O6S2
Molecular Weight577.77 g/mol
Exact Mass577.23
IUPAC Name3-(1,3-benzodioxol-5-yl)-3-[[2-[[(Z)-2-methylsulfanylpent-2-enyl]-(thiophen-2-ylmethyl)amino]-2-oxoethyl]carbamoylamino]propanoic acid;butane
SMILESCC/C=C(/CN(Cc1cccs1)C(=O)CNC(=O)NC(CC(=O)O)c1ccc2c(c1)OCO2)SC.CCCC
InChIInChI=1S/C24H29N3O6S2.C4H10/c1-3-5-17(34-2)13-27(14-18-6-4-9-35-18)22(28)12-25-24(31)26-19(11-23(29)30)16-7-8-20-21(10-16)33-15-32-20;1-3-4-2/h4-10,19H,3,11-15H2,1-2H3,(H,29,30)(H2,25,26,31);3-4H2,1-2H3/b17-5-;
InChIKeyAIVPCZXDDNQIDA-PXQSGXIUSA-N
XLogP5.78
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.77
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]carbamoylamino]propanoic acid;propanoic acid
CID 162009220
ethyl (3R)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis(thiophen-2-ylmethyl)carbamoyloxy]hexan-2-yl]carbamoylamino]propanoate;methyl (3R)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis(thiophen-2-ylmethyl)carbamoyloxy]hexan-2-yl]carbamoylamino]propanoate
CID 162144932
(3S)-3-(1,3-benzodioxol-5-yl)-3-[[3-(thiophen-2-ylmethylamino)phenyl]carbamoylamino]propanoic acid
CID 66768650
(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[2-oxo-3-(thiophen-2-ylmethyl)-1,3-diazepin-1-yl]hexanoyl]amino]propanoic acid
CID 142653177
CID 158540135
CID 158540135
(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-3-methyl-1-(3-phenylpropylsulfanyl)butan-2-yl]carbamoylamino]propanoic acid
CID 57321045
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-prop-2-enylpropanamide
CID 4057132
3-(1,3-benzodioxol-5-yl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 2768186
2-[acetyl(cyclopropyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)-N-(thiophen-2-ylmethyl)acetamide
CID 4164485
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-pentyl-N-prop-2-enylbenzamide
CID 4670441
ethyl 2-[[[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-(2-methylpropyl)carbamoyl]amino]acetate
CID 4682727
N-[3-[ethyl(thiophen-2-ylmethyl)amino]-3-oxo-1-phenylpropyl]benzamide
CID 55373105

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-[[2-[[(Z)-2-methylsulfanylpent-2-enyl]-(thiophen-2-ylmethyl)amino]-2-oxoethyl]carbamoylamino]propanoic acid;butane?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-[[2-[[(Z)-2-methylsulfanylpent-2-enyl]-(thiophen-2-ylmethyl)amino]-2-oxoethyl]carbamoylamino]propanoic acid;butane (CID 169232165) is 3-(1,3-benzodioxol-5-yl)-3-[[2-[[(Z)-2-methylsulfanylpent-2-enyl]-(thiophen-2-ylmethyl)amino]-2-oxoethyl]carbamoylamino]propanoic acid;butane.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-3-[[2-[[(Z)-2-methylsulfanylpent-2-enyl]-(thiophen-2-ylmethyl)amino]-2-oxoethyl]carbamoylamino]propanoic acid;butane?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-3-[[2-[[(Z)-2-methylsulfanylpent-2-enyl]-(thiophen-2-ylmethyl)amino]-2-oxoethyl]carbamoylamino]propanoic acid;butane is CC/C=C(/CN(Cc1cccs1)C(=O)CNC(=O)NC(CC(=O)O)c1ccc2c(c1)OCO2)SC.CCCC.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-3-[[2-[[(Z)-2-methylsulfanylpent-2-enyl]-(thiophen-2-ylmethyl)amino]-2-oxoethyl]carbamoylamino]propanoic acid;butane?
The InChIKey is AIVPCZXDDNQIDA-PXQSGXIUSA-N. The full InChI is InChI=1S/C24H29N3O6S2.C4H10/c1-3-5-17(34-2)13-27(14-18-6-4-9-35-18)22(28)12-25-24(31)26-19(11-23(29)30)16-7-8-20-21(10-16)33-15-32-20;1-3-4-2/h4-10,19H,3,11-15H2,1-2H3,(H,29,30)(H2,25,26,31);3-4H2,1-2H3/b17-5-;.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-3-[[2-[[(Z)-2-methylsulfanylpent-2-enyl]-(thiophen-2-ylmethyl)amino]-2-oxoethyl]carbamoylamino]propanoic acid;butane?
3-(1,3-benzodioxol-5-yl)-3-[[2-[[(Z)-2-methylsulfanylpent-2-enyl]-(thiophen-2-ylmethyl)amino]-2-oxoethyl]carbamoylamino]propanoic acid;butane has a molecular weight of 577.77 g/mol, XLogP of 5.78, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-3-[[2-[[(Z)-2-methylsulfanylpent-2-enyl]-(thiophen-2-ylmethyl)amino]-2-oxoethyl]carbamoylamino]propanoic acid;butane is sourced from PubChem (CID 169232165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).