(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(3-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide

C30H33N5O5 — CID 98101299

IUPAC(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(3-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
SMILESCCC(C)(C)NC(=O)[C@H](c1cccc(OC)c1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCCO2
InChIInChI=1S/C30H33N5O5/c1-5-30(2,3)31-29(37)28(20-9-8-10-22(17-20)38-4)35(21-13-14-25-26(18-21)40-16-15-39-25)27(36)19-34-24-12-7-6-11-23(24)32-33-34/h6-14,17-18,28H,5,15-16,19H2,1-4H3,(H,31,37)/t28-/m0/s1
InChIKeyOSJUGSWAJRTKTF-NDEPHWFRSA-N
MW543.62 g/mol
LogP4.29
Rot. Bonds9

About (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(3-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide

(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(3-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide (PubChem CID 98101299) has the molecular formula C30H33N5O5 and a molecular weight of 543.62 g/mol. Its IUPAC name is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(3-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide.

Molecular Properties

Compound Name(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(3-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
PubChem CID98101299
Molecular FormulaC30H33N5O5
Molecular Weight543.62 g/mol
Exact Mass543.25
IUPAC Name(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(3-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
SMILESCCC(C)(C)NC(=O)[C@H](c1cccc(OC)c1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCCO2
InChIInChI=1S/C30H33N5O5/c1-5-30(2,3)31-29(37)28(20-9-8-10-22(17-20)38-4)35(21-13-14-25-26(18-21)40-16-15-39-25)27(36)19-34-24-12-7-6-11-23(24)32-33-34/h6-14,17-18,28H,5,15-16,19H2,1-4H3,(H,31,37)/t28-/m0/s1
InChIKeyOSJUGSWAJRTKTF-NDEPHWFRSA-N
XLogP4.29
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.62
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(3-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide with MolForge

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Related Compounds

(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(4-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 98101332
2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(4-chlorophenyl)-N-(2-methylbutan-2-yl)acetamide
CID 3198723
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-N-tert-butyl-2-(3-methoxyphenyl)acetamide
CID 25457435
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-tert-butyl-2-(3-methoxyphenyl)acetamide
CID 25457383
2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-N-(2-methylbutan-2-yl)-2-pyridin-3-ylacetamide
CID 3195951
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoro-4-methylanilino)-N-tert-butyl-2-(3-methoxyphenyl)acetamide
CID 25457179
2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-2-(2,3-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 3196073
2-[[2-(benzotriazol-1-yl)acetyl]-(2-morpholin-4-ylethyl)amino]-2-(3-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 3196207
2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-2-(3-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 3196219
2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-2-(4-fluorophenyl)-N-(2-methylbutan-2-yl)acetamide
CID 3196298
2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-tert-butyl-2-(4-ethoxyphenyl)acetamide
CID 3195483
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-fluoroanilino)-2-(3,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 98101176

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(3-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide?
The IUPAC name of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(3-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide (CID 98101299) is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(3-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide.
What is the SMILES notation for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(3-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide?
The canonical SMILES for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(3-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide is CCC(C)(C)NC(=O)[C@H](c1cccc(OC)c1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCCO2.
What is the InChIKey of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(3-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide?
The InChIKey is OSJUGSWAJRTKTF-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H33N5O5/c1-5-30(2,3)31-29(37)28(20-9-8-10-22(17-20)38-4)35(21-13-14-25-26(18-21)40-16-15-39-25)27(36)19-34-24-12-7-6-11-23(24)32-33-34/h6-14,17-18,28H,5,15-16,19H2,1-4H3,(H,31,37)/t28-/m0/s1.
What are the key properties of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(3-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide?
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(3-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide has a molecular weight of 543.62 g/mol, XLogP of 4.29, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(3-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide is sourced from PubChem (CID 98101299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).