(2S)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide

C30H31N5O4 — CID 25313131

IUPAC(2S)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESCC(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(C)cc2)cc1
InChIInChI=1S/C30H31N5O4/c1-20-9-11-23(12-10-20)29(30(38)31-18-25-6-5-17-39-25)35(24-15-13-22(14-16-24)21(2)36)28(37)19-34-27-8-4-3-7-26(27)32-33-34/h3-4,7-16,25,29H,5-6,17-19H2,1-2H3,(H,31,38)/t25-,29-/m0/s1
InChIKeyFFMMICIGUKCCPF-SVEHJYQDSA-N
MW525.61 g/mol
LogP4.01
Rot. Bonds9

About (2S)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide

(2S)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 25313131) has the molecular formula C30H31N5O4 and a molecular weight of 525.61 g/mol. Its IUPAC name is (2S)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name(2S)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
PubChem CID25313131
Molecular FormulaC30H31N5O4
Molecular Weight525.61 g/mol
Exact Mass525.24
IUPAC Name(2S)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESCC(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(C)cc2)cc1
InChIInChI=1S/C30H31N5O4/c1-20-9-11-23(12-10-20)29(30(38)31-18-25-6-5-17-39-25)35(24-15-13-22(14-16-24)21(2)36)28(37)19-34-27-8-4-3-7-26(27)32-33-34/h3-4,7-16,25,29H,5-6,17-19H2,1-2H3,(H,31,38)/t25-,29-/m0/s1
InChIKeyFFMMICIGUKCCPF-SVEHJYQDSA-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

(2S)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-[4-(dimethylamino)phenyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 98098491
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-2-[4-(dimethylamino)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 25312672
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-2-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 25312827
2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-hydroxy-3-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 3191560
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-propan-2-ylanilino)-N-[[(2S)-oxolan-2-yl]methyl]-2-pyridin-4-ylacetamide
CID 25313343
methyl 4-[(1R)-1-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]benzoate
CID 98098753
methyl 4-[1-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]benzoate
CID 3191667
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-2-[4-(dimethylamino)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 98098475
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-(4-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 40965154
(2S)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-ethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 98098169
(2S)-2-(3-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-morpholin-4-ylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 1156001
methyl 4-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]amino]benzoate
CID 98098285

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of (2S)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide (CID 25313131) is (2S)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for (2S)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for (2S)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide is CC(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(C)cc2)cc1.
What is the InChIKey of (2S)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The InChIKey is FFMMICIGUKCCPF-SVEHJYQDSA-N. The full InChI is InChI=1S/C30H31N5O4/c1-20-9-11-23(12-10-20)29(30(38)31-18-25-6-5-17-39-25)35(24-15-13-22(14-16-24)21(2)36)28(37)19-34-27-8-4-3-7-26(27)32-33-34/h3-4,7-16,25,29H,5-6,17-19H2,1-2H3,(H,31,38)/t25-,29-/m0/s1.
What are the key properties of (2S)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
(2S)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-methylphenyl)-N-[[(2S)-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 (2S)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 25313131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).