(2R)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]propanamide

C27H32N6O5 — CID 1142888

IUPAC(2R)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]propanamide
SMILESCOc1ccc(-c2nnn(CC(=O)N(c3ccc4c(c3)OCCO4)[C@H](C)C(=O)NC3CCCCC3)n2)cc1
InChIInChI=1S/C27H32N6O5/c1-18(27(35)28-20-6-4-3-5-7-20)33(21-10-13-23-24(16-21)38-15-14-37-23)25(34)17-32-30-26(29-31-32)19-8-11-22(36-2)12-9-19/h8-13,16,18,20H,3-7,14-15,17H2,1-2H3,(H,28,35)/t18-/m1/s1
InChIKeyXPXHEQTVHHXPJJ-GOSISDBHSA-N
MW520.59 g/mol
LogP2.99
Rot. Bonds8

About (2R)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]propanamide

(2R)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]propanamide (PubChem CID 1142888) has the molecular formula C27H32N6O5 and a molecular weight of 520.59 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]propanamide
PubChem CID1142888
Molecular FormulaC27H32N6O5
Molecular Weight520.59 g/mol
Exact Mass520.24
IUPAC Name(2R)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]propanamide
SMILESCOc1ccc(-c2nnn(CC(=O)N(c3ccc4c(c3)OCCO4)[C@H](C)C(=O)NC3CCCCC3)n2)cc1
InChIInChI=1S/C27H32N6O5/c1-18(27(35)28-20-6-4-3-5-7-20)33(21-10-13-23-24(16-21)38-15-14-37-23)25(34)17-32-30-26(29-31-32)19-8-11-22(36-2)12-9-19/h8-13,16,18,20H,3-7,14-15,17H2,1-2H3,(H,28,35)/t18-/m1/s1
InChIKeyXPXHEQTVHHXPJJ-GOSISDBHSA-N
XLogP2.99
TPSA120.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.59
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(2S)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(5-methylfuran-2-yl)acetamide
CID 1144503
2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopentyl-2-(4-methoxyphenyl)acetamide
CID 3180261
(2R)-N-cyclopentyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-4-methoxyanilino)propanamide
CID 25446400
(2R)-N-cyclopentyl-2-(4-fluoro-N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)propanamide
CID 25446251
2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclohexyl-2-thiophen-2-ylacetamide
CID 3180704
N-cyclopentyl-2-(N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-3-methylanilino)propanamide
CID 23741250
(2R)-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopentyl-2-(4-fluorophenyl)acetamide
CID 98090886
(2S)-N-cyclopentyl-2-(3-fluoro-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)propanamide
CID 25446231
(2S)-N-cyclohexyl-2-(4-methoxy-N-[2-(5-phenyltetrazol-2-yl)acetyl]anilino)-2-(5-methylfuran-2-yl)acetamide
CID 25309067
2-(3-chloro-4-fluoro-N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-N-cyclopentylpropanamide
CID 3179866
(2R)-N-cyclopentyl-2-(4-fluoro-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-(4-methoxyphenyl)acetamide
CID 98090912
(2R)-N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-thiophen-2-ylacetamide
CID 98088404

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]propanamide?
The IUPAC name of (2R)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]propanamide (CID 1142888) is (2R)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]propanamide.
What is the SMILES notation for (2R)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]propanamide?
The canonical SMILES for (2R)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]propanamide is COc1ccc(-c2nnn(CC(=O)N(c3ccc4c(c3)OCCO4)[C@H](C)C(=O)NC3CCCCC3)n2)cc1.
What is the InChIKey of (2R)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]propanamide?
The InChIKey is XPXHEQTVHHXPJJ-GOSISDBHSA-N. The full InChI is InChI=1S/C27H32N6O5/c1-18(27(35)28-20-6-4-3-5-7-20)33(21-10-13-23-24(16-21)38-15-14-37-23)25(34)17-32-30-26(29-31-32)19-8-11-22(36-2)12-9-19/h8-13,16,18,20H,3-7,14-15,17H2,1-2H3,(H,28,35)/t18-/m1/s1.
What are the key properties of (2R)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]propanamide?
(2R)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]propanamide has a molecular weight of 520.59 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]propanamide is sourced from PubChem (CID 1142888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).