(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-N-tert-butyl-2-(2,5-dimethoxyphenyl)acetamide

C30H35N5O5 — CID 98102564

IUPAC(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-N-tert-butyl-2-(2,5-dimethoxyphenyl)acetamide
SMILESCOc1ccc(OC)c([C@@H](C(=O)NC(C)(C)C)N(Cc2ccccc2OC)C(=O)Cn2nnc3ccccc32)c1
InChIInChI=1S/C30H35N5O5/c1-30(2,3)31-29(37)28(22-17-21(38-4)15-16-26(22)40-6)34(18-20-11-7-10-14-25(20)39-5)27(36)19-35-24-13-9-8-12-23(24)32-33-35/h7-17,28H,18-19H2,1-6H3,(H,31,37)/t28-/m0/s1
InChIKeyVRRCNCUWLHVQNS-NDEPHWFRSA-N
MW545.64 g/mol
LogP4.14
Rot. Bonds10

About (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-N-tert-butyl-2-(2,5-dimethoxyphenyl)acetamide

(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-N-tert-butyl-2-(2,5-dimethoxyphenyl)acetamide (PubChem CID 98102564) has the molecular formula C30H35N5O5 and a molecular weight of 545.64 g/mol. Its IUPAC name is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-N-tert-butyl-2-(2,5-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-N-tert-butyl-2-(2,5-dimethoxyphenyl)acetamide
PubChem CID98102564
Molecular FormulaC30H35N5O5
Molecular Weight545.64 g/mol
Exact Mass545.26
IUPAC Name(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-N-tert-butyl-2-(2,5-dimethoxyphenyl)acetamide
SMILESCOc1ccc(OC)c([C@@H](C(=O)NC(C)(C)C)N(Cc2ccccc2OC)C(=O)Cn2nnc3ccccc32)c1
InChIInChI=1S/C30H35N5O5/c1-30(2,3)31-29(37)28(22-17-21(38-4)15-16-26(22)40-6)34(18-20-11-7-10-14-25(20)39-5)27(36)19-35-24-13-9-8-12-23(24)32-33-35/h7-17,28H,18-19H2,1-6H3,(H,31,37)/t28-/m0/s1
InChIKeyVRRCNCUWLHVQNS-NDEPHWFRSA-N
XLogP4.14
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.64
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[2-(benzotriazol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-(2,5-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 3196026
(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
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxy-5-methylanilino)-N-tert-butyl-2-(2,5-dimethoxyphenyl)acetamide
CID 98102586
2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-2-(3-methoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 3196214
2-[[2-(benzotriazol-1-yl)acetyl]-(2-methoxyethyl)amino]-2-(2,5-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
CID 3452586
(2R)-2-(2-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-tert-butyl-2-(2,5-dimethoxyphenyl)acetamide
CID 98102578
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-2-(2,3-dimethoxyphenyl)acetamide
CID 3198103
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-2-(2,3-dimethoxyphenyl)acetamide
CID 98102688
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butyl-2-(3,5-dimethoxyphenyl)acetamide
CID 98102594
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-cyclohexyl-2-(2,5-dimethoxyphenyl)acetamide
CID 98102518
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-2-(3-methoxyphenyl)acetamide
CID 3195520

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-N-tert-butyl-2-(2,5-dimethoxyphenyl)acetamide?
The IUPAC name of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-N-tert-butyl-2-(2,5-dimethoxyphenyl)acetamide (CID 98102564) is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-N-tert-butyl-2-(2,5-dimethoxyphenyl)acetamide.
What is the SMILES notation for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-N-tert-butyl-2-(2,5-dimethoxyphenyl)acetamide?
The canonical SMILES for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-N-tert-butyl-2-(2,5-dimethoxyphenyl)acetamide is COc1ccc(OC)c([C@@H](C(=O)NC(C)(C)C)N(Cc2ccccc2OC)C(=O)Cn2nnc3ccccc32)c1.
What is the InChIKey of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-N-tert-butyl-2-(2,5-dimethoxyphenyl)acetamide?
The InChIKey is VRRCNCUWLHVQNS-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H35N5O5/c1-30(2,3)31-29(37)28(22-17-21(38-4)15-16-26(22)40-6)34(18-20-11-7-10-14-25(20)39-5)27(36)19-35-24-13-9-8-12-23(24)32-33-35/h7-17,28H,18-19H2,1-6H3,(H,31,37)/t28-/m0/s1.
What are the key properties of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-N-tert-butyl-2-(2,5-dimethoxyphenyl)acetamide?
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-N-tert-butyl-2-(2,5-dimethoxyphenyl)acetamide has a molecular weight of 545.64 g/mol, XLogP of 4.14, 10 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-methoxyphenyl)methyl]amino]-N-tert-butyl-2-(2,5-dimethoxyphenyl)acetamide is sourced from PubChem (CID 98102564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).