(2R)-2-(2-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(2-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide

C30H31N5O4 — CID 25314632

IUPAC(2R)-2-(2-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(2-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESCC(=O)c1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccccc1C
InChIInChI=1S/C30H31N5O4/c1-20-10-3-4-12-23(20)29(30(38)31-18-22-11-9-17-39-22)35(26-15-7-5-13-24(26)21(2)36)28(37)19-34-27-16-8-6-14-25(27)32-33-34/h3-8,10,12-16,22,29H,9,11,17-19H2,1-2H3,(H,31,38)/t22-,29-/m1/s1
InChIKeyPTIBVFICJMORFQ-KPURRNSFSA-N
MW525.61 g/mol
LogP4.01
Rot. Bonds9

About (2R)-2-(2-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(2-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide

(2R)-2-(2-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(2-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 25314632) has the molecular formula C30H31N5O4 and a molecular weight of 525.61 g/mol. Its IUPAC name is (2R)-2-(2-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(2-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name(2R)-2-(2-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(2-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
PubChem CID25314632
Molecular FormulaC30H31N5O4
Molecular Weight525.61 g/mol
Exact Mass525.24
IUPAC Name(2R)-2-(2-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(2-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESCC(=O)c1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccccc1C
InChIInChI=1S/C30H31N5O4/c1-20-10-3-4-12-23(20)29(30(38)31-18-22-11-9-17-39-22)35(26-15-7-5-13-24(26)21(2)36)28(37)19-34-27-16-8-6-14-25(27)32-33-34/h3-8,10,12-16,22,29H,9,11,17-19H2,1-2H3,(H,31,38)/t22-,29-/m1/s1
InChIKeyPTIBVFICJMORFQ-KPURRNSFSA-N
XLogP4.01
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-2-(2-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 25314154
(2R)-2-(2-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 93473492
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-2-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 25312299
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-2-(2-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 98098879
2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-2-(2-methylphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 3191743
(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
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methylanilino)-2-(2,4-dimethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 98098222
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(2-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 25314676
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(2-methylphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 3191746
2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-2-(3-methylthiophen-2-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 3191531
(2S)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 25313131
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-methoxyanilino)-2-(4-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 25312180

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(2-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of (2R)-2-(2-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(2-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide (CID 25314632) is (2R)-2-(2-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(2-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for (2R)-2-(2-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(2-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for (2R)-2-(2-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(2-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide is CC(=O)c1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccccc1C.
What is the InChIKey of (2R)-2-(2-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(2-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The InChIKey is PTIBVFICJMORFQ-KPURRNSFSA-N. The full InChI is InChI=1S/C30H31N5O4/c1-20-10-3-4-12-23(20)29(30(38)31-18-22-11-9-17-39-22)35(26-15-7-5-13-24(26)21(2)36)28(37)19-34-27-16-8-6-14-25(27)32-33-34/h3-8,10,12-16,22,29H,9,11,17-19H2,1-2H3,(H,31,38)/t22-,29-/m1/s1.
What are the key properties of (2R)-2-(2-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(2-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
(2R)-2-(2-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(2-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide has a molecular weight of 525.61 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(2-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 25314632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).