(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-2-(2,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide

C31H37N5O5 — CID 98101150

IUPAC(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-2-(2,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
SMILESCCC(C)(C)NC(=O)[C@H](c1ccc(OC)cc1OC)N(C(=O)Cn1nnc2ccccc21)c1cc(C)ccc1OC
InChIInChI=1S/C31H37N5O5/c1-8-31(3,4)32-30(38)29(22-15-14-21(39-5)18-27(22)41-7)36(25-17-20(2)13-16-26(25)40-6)28(37)19-35-24-12-10-9-11-23(24)33-34-35/h9-18,29H,8,19H2,1-7H3,(H,32,38)/t29-/m0/s1
InChIKeyKMNULTJTWDNBCW-LJAQVGFWSA-N
MW559.67 g/mol
LogP4.84
Rot. Bonds11

About (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-2-(2,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide

(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-2-(2,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide (PubChem CID 98101150) has the molecular formula C31H37N5O5 and a molecular weight of 559.67 g/mol. Its IUPAC name is (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-2-(2,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide.

Molecular Properties

Compound Name(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-2-(2,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
PubChem CID98101150
Molecular FormulaC31H37N5O5
Molecular Weight559.67 g/mol
Exact Mass559.28
IUPAC Name(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-2-(2,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
SMILESCCC(C)(C)NC(=O)[C@H](c1ccc(OC)cc1OC)N(C(=O)Cn1nnc2ccccc21)c1cc(C)ccc1OC
InChIInChI=1S/C31H37N5O5/c1-8-31(3,4)32-30(38)29(22-15-14-21(39-5)18-27(22)41-7)36(25-17-20(2)13-16-26(25)40-6)28(37)19-35-24-12-10-9-11-23(24)33-34-35/h9-18,29H,8,19H2,1-7H3,(H,32,38)/t29-/m0/s1
InChIKeyKMNULTJTWDNBCW-LJAQVGFWSA-N
XLogP4.84
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.67
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,6-dimethylanilino)-2-(2,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 98101152
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-2-(2,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 98101143
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-2-(2,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 98101142
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-N-tert-butyl-2-(2,5-dimethoxyphenyl)acetamide
CID 98102586
2-(N-[2-(benzotriazol-1-yl)acetyl]-2,5-dimethoxyanilino)-N-(2-methylbutan-2-yl)-2-(5-methylfuran-2-yl)acetamide
CID 3198795
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxyanilino)-2-(2,3-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 98101111
2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-2-(2,3-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 3196073
2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxyanilino)-2-(3,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 3196120
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-2-(2-fluorophenyl)-N-(2-methylbutan-2-yl)acetamide
CID 98101219
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,4,6-trimethylanilino)-N-tert-butyl-2-(2,5-dimethoxyphenyl)acetamide
CID 98102588
2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-N-tert-butyl-2-(2,5-dimethoxyphenyl)acetamide
CID 3198010
2-(N-[2-(benzotriazol-1-yl)acetyl]-2-ethylanilino)-2-(3,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 3196126

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-2-(2,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide?
The IUPAC name of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-2-(2,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide (CID 98101150) is (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-2-(2,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide.
What is the SMILES notation for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-2-(2,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide?
The canonical SMILES for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-2-(2,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide is CCC(C)(C)NC(=O)[C@H](c1ccc(OC)cc1OC)N(C(=O)Cn1nnc2ccccc21)c1cc(C)ccc1OC.
What is the InChIKey of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-2-(2,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide?
The InChIKey is KMNULTJTWDNBCW-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H37N5O5/c1-8-31(3,4)32-30(38)29(22-15-14-21(39-5)18-27(22)41-7)36(25-17-20(2)13-16-26(25)40-6)28(37)19-35-24-12-10-9-11-23(24)33-34-35/h9-18,29H,8,19H2,1-7H3,(H,32,38)/t29-/m0/s1.
What are the key properties of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-2-(2,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide?
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-2-(2,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide has a molecular weight of 559.67 g/mol, XLogP of 4.84, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-2-(2,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide is sourced from PubChem (CID 98101150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).