(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(4-ethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide

C30H32FN5O4 — CID 98098202

IUPAC(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(4-ethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESCCOc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccc(F)cc2)C(=O)Cn2nnc3ccccc32)cc1
InChIInChI=1S/C30H32FN5O4/c1-2-39-24-15-11-22(12-16-24)29(30(38)32-18-25-6-5-17-40-25)35(19-21-9-13-23(31)14-10-21)28(37)20-36-27-8-4-3-7-26(27)33-34-36/h3-4,7-16,25,29H,2,5-6,17-20H2,1H3,(H,32,38)/t25-,29+/m1/s1
InChIKeyAFEIDALADBFTJJ-IRPSRAIASA-N
MW545.62 g/mol
LogP4.03
Rot. Bonds11

About (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(4-ethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide

(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(4-ethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 98098202) has the molecular formula C30H32FN5O4 and a molecular weight of 545.62 g/mol. Its IUPAC name is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(4-ethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(4-ethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
PubChem CID98098202
Molecular FormulaC30H32FN5O4
Molecular Weight545.62 g/mol
Exact Mass545.24
IUPAC Name(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(4-ethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESCCOc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccc(F)cc2)C(=O)Cn2nnc3ccccc32)cc1
InChIInChI=1S/C30H32FN5O4/c1-2-39-24-15-11-22(12-16-24)29(30(38)32-18-25-6-5-17-40-25)35(19-21-9-13-23(31)14-10-21)28(37)20-36-27-8-4-3-7-26(27)33-34-36/h3-4,7-16,25,29H,2,5-6,17-20H2,1H3,(H,32,38)/t25-,29+/m1/s1
InChIKeyAFEIDALADBFTJJ-IRPSRAIASA-N
XLogP4.03
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.62
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(4-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 98098632
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-[4-(dimethylamino)phenyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 98098505
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-(4-ethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 25312242
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(2-methylphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 3191746
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(2-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 25314676
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 98098855
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(5-methylfuran-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 25313801
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(2-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 25314310
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 98098288
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(4-morpholin-4-ylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 98098568
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclohexylamino]-2-(4-ethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 25312270
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(4-hydroxy-3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 98098440

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(4-ethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(4-ethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide (CID 98098202) is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(4-ethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(4-ethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(4-ethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide is CCOc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccc(F)cc2)C(=O)Cn2nnc3ccccc32)cc1.
What is the InChIKey of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(4-ethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The InChIKey is AFEIDALADBFTJJ-IRPSRAIASA-N. The full InChI is InChI=1S/C30H32FN5O4/c1-2-39-24-15-11-22(12-16-24)29(30(38)32-18-25-6-5-17-40-25)35(19-21-9-13-23(31)14-10-21)28(37)20-36-27-8-4-3-7-26(27)33-34-36/h3-4,7-16,25,29H,2,5-6,17-20H2,1H3,(H,32,38)/t25-,29+/m1/s1.
What are the key properties of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(4-ethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(4-ethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide has a molecular weight of 545.62 g/mol, XLogP of 4.03, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(4-ethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 98098202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).