(2R)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-2-(2-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide

C29H29N5O5 — CID 1441993

IUPAC(2R)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-2-(2-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESCc1ccccc1[C@H](C(=O)NC[C@@H]1CCCO1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCO2
InChIInChI=1S/C29H29N5O5/c1-19-7-2-3-9-22(19)28(29(36)30-16-21-8-6-14-37-21)34(20-12-13-25-26(15-20)39-18-38-25)27(35)17-33-24-11-5-4-10-23(24)31-32-33/h2-5,7,9-13,15,21,28H,6,8,14,16-18H2,1H3,(H,30,36)/t21-,28+/m0/s1
InChIKeyATDYOEGZTRVIGF-RBTNQOKQSA-N
MW527.58 g/mol
LogP3.54
Rot. Bonds8

About (2R)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-2-(2-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide

(2R)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-2-(2-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 1441993) has the molecular formula C29H29N5O5 and a molecular weight of 527.58 g/mol. Its IUPAC name is (2R)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-2-(2-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name(2R)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-2-(2-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
PubChem CID1441993
Molecular FormulaC29H29N5O5
Molecular Weight527.58 g/mol
Exact Mass527.22
IUPAC Name(2R)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-2-(2-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESCc1ccccc1[C@H](C(=O)NC[C@@H]1CCCO1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCO2
InChIInChI=1S/C29H29N5O5/c1-19-7-2-3-9-22(19)28(29(36)30-16-21-8-6-14-37-21)34(20-12-13-25-26(15-20)39-18-38-25)27(35)17-33-24-11-5-4-10-23(24)31-32-33/h2-5,7,9-13,15,21,28H,6,8,14,16-18H2,1H3,(H,30,36)/t21-,28+/m0/s1
InChIKeyATDYOEGZTRVIGF-RBTNQOKQSA-N
XLogP3.54
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.58
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-2-(2-methylphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 3191743
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-2-(2-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 98098879
(2S)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-2-(3,4-dimethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 98098265
2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide
CID 3197895
2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(3-methylthiophen-2-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 23911195
(2S)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-benzyl-2-(2-methylphenyl)acetamide
CID 1463572
2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopentyl-2-(2-methylphenyl)acetamide
CID 3198160
2-[[2-(benzotriazol-1-yl)acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(3-methylbutyl)-2-(2-methylphenyl)acetamide
CID 3198599
(2R)-2-(2-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(2-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 25314632
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-2-(2-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 25314154
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-2-(2,3-dimethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 98098656
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-2-[4-(dimethylamino)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 25312672

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-2-(2-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of (2R)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-2-(2-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide (CID 1441993) is (2R)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-2-(2-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for (2R)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-2-(2-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for (2R)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-2-(2-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide is Cc1ccccc1[C@H](C(=O)NC[C@@H]1CCCO1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCO2.
What is the InChIKey of (2R)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-2-(2-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The InChIKey is ATDYOEGZTRVIGF-RBTNQOKQSA-N. The full InChI is InChI=1S/C29H29N5O5/c1-19-7-2-3-9-22(19)28(29(36)30-16-21-8-6-14-37-21)34(20-12-13-25-26(15-20)39-18-38-25)27(35)17-33-24-11-5-4-10-23(24)31-32-33/h2-5,7,9-13,15,21,28H,6,8,14,16-18H2,1H3,(H,30,36)/t21-,28+/m0/s1.
What are the key properties of (2R)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-2-(2-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
(2R)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-2-(2-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide has a molecular weight of 527.58 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-2-(2-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 1441993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).