(2R)-2-[[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-(5,6,7,8-tetrahydronaphthalen-1-yl)amino]-N-cyclopentylpropanamide

C29H35N3O6S — CID 98105330

IUPAC(2R)-2-[[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-(5,6,7,8-tetrahydronaphthalen-1-yl)amino]-N-cyclopentylpropanamide
SMILESC[C@H](C(=O)NC1CCCC1)N(C(=O)C[S@](=O)CC(=O)Nc1ccc2c(c1)OCO2)c1cccc2c1CCCC2
InChIInChI=1S/C29H35N3O6S/c1-19(29(35)31-21-9-3-4-10-21)32(24-12-6-8-20-7-2-5-11-23(20)24)28(34)17-39(36)16-27(33)30-22-13-14-25-26(15-22)38-18-37-25/h6,8,12-15,19,21H,2-5,7,9-11,16-18H2,1H3,(H,30,33)(H,31,35)/t19-,39-/m1/s1
InChIKeyRIZZAEXWEKJFCH-LBPOMMMYSA-N
MW553.68 g/mol
LogP3.46
Rot. Bonds9

About (2R)-2-[[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-(5,6,7,8-tetrahydronaphthalen-1-yl)amino]-N-cyclopentylpropanamide

(2R)-2-[[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-(5,6,7,8-tetrahydronaphthalen-1-yl)amino]-N-cyclopentylpropanamide (PubChem CID 98105330) has the molecular formula C29H35N3O6S and a molecular weight of 553.68 g/mol. Its IUPAC name is (2R)-2-[[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-(5,6,7,8-tetrahydronaphthalen-1-yl)amino]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-(5,6,7,8-tetrahydronaphthalen-1-yl)amino]-N-cyclopentylpropanamide
PubChem CID98105330
Molecular FormulaC29H35N3O6S
Molecular Weight553.68 g/mol
Exact Mass553.22
IUPAC Name(2R)-2-[[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-(5,6,7,8-tetrahydronaphthalen-1-yl)amino]-N-cyclopentylpropanamide
SMILESC[C@H](C(=O)NC1CCCC1)N(C(=O)C[S@](=O)CC(=O)Nc1ccc2c(c1)OCO2)c1cccc2c1CCCC2
InChIInChI=1S/C29H35N3O6S/c1-19(29(35)31-21-9-3-4-10-21)32(24-12-6-8-20-7-2-5-11-23(20)24)28(34)17-39(36)16-27(33)30-22-13-14-25-26(15-22)38-18-37-25/h6,8,12-15,19,21H,2-5,7,9-11,16-18H2,1H3,(H,30,33)(H,31,35)/t19-,39-/m1/s1
InChIKeyRIZZAEXWEKJFCH-LBPOMMMYSA-N
XLogP3.46
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.68
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-(5,6,7,8-tetrahydronaphthalen-1-yl)amino]-N-cyclopentylpropanamide with MolForge

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Related Compounds

2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-2-methylanilino)-N-cyclopentylpropanamide
CID 3182169
2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-2-fluoroanilino)-N-cyclohexylpropanamide
CID 3182333
(2R)-2-(N-[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-3-fluoroanilino)-N-cyclopentylpropanamide
CID 25452923
(2R)-2-(N-[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-4-methylanilino)-N-cyclopentylpropanamide
CID 25452734
(2R)-2-(N-[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-4-fluoroanilino)-N-cyclopentylpropanamide
CID 25452971
2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-4-fluoroanilino)-N-cyclohexylpropanamide
CID 3182338
(2R)-2-(N-[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-4-chloroanilino)-N-cyclohexylpropanamide
CID 98092162
N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]propanamide
CID 3182348
N-cyclopentyl-2-(N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-2,4-dimethylanilino)propanamide
CID 3182179
2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]anilino)-N-cyclohexylacetamide
CID 3182274
N-cyclopentyl-2-(3-fluoro-N-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]anilino)propanamide
CID 3190482
2-[[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylacetamide
CID 98091890

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-(5,6,7,8-tetrahydronaphthalen-1-yl)amino]-N-cyclopentylpropanamide?
The IUPAC name of (2R)-2-[[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-(5,6,7,8-tetrahydronaphthalen-1-yl)amino]-N-cyclopentylpropanamide (CID 98105330) is (2R)-2-[[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-(5,6,7,8-tetrahydronaphthalen-1-yl)amino]-N-cyclopentylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-(5,6,7,8-tetrahydronaphthalen-1-yl)amino]-N-cyclopentylpropanamide?
The canonical SMILES for (2R)-2-[[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-(5,6,7,8-tetrahydronaphthalen-1-yl)amino]-N-cyclopentylpropanamide is C[C@H](C(=O)NC1CCCC1)N(C(=O)C[S@](=O)CC(=O)Nc1ccc2c(c1)OCO2)c1cccc2c1CCCC2.
What is the InChIKey of (2R)-2-[[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-(5,6,7,8-tetrahydronaphthalen-1-yl)amino]-N-cyclopentylpropanamide?
The InChIKey is RIZZAEXWEKJFCH-LBPOMMMYSA-N. The full InChI is InChI=1S/C29H35N3O6S/c1-19(29(35)31-21-9-3-4-10-21)32(24-12-6-8-20-7-2-5-11-23(20)24)28(34)17-39(36)16-27(33)30-22-13-14-25-26(15-22)38-18-37-25/h6,8,12-15,19,21H,2-5,7,9-11,16-18H2,1H3,(H,30,33)(H,31,35)/t19-,39-/m1/s1.
What are the key properties of (2R)-2-[[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-(5,6,7,8-tetrahydronaphthalen-1-yl)amino]-N-cyclopentylpropanamide?
(2R)-2-[[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-(5,6,7,8-tetrahydronaphthalen-1-yl)amino]-N-cyclopentylpropanamide has a molecular weight of 553.68 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-(5,6,7,8-tetrahydronaphthalen-1-yl)amino]-N-cyclopentylpropanamide is sourced from PubChem (CID 98105330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).