(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentyl-2-(2-ethoxyphenyl)acetamide

C31H35N5O4 — CID 98102901

IUPAC(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentyl-2-(2-ethoxyphenyl)acetamide
SMILESCCOc1ccccc1[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C31H35N5O4/c1-3-40-28-15-9-6-12-25(28)30(31(38)32-23-10-4-5-11-23)35(20-22-16-18-24(39-2)19-17-22)29(37)21-36-27-14-8-7-13-26(27)33-34-36/h6-9,12-19,23,30H,3-5,10-11,20-21H2,1-2H3,(H,32,38)/t30-/m0/s1
InChIKeyVUPMGJNMLTTZRJ-PMERELPUSA-N
MW541.65 g/mol
LogP4.67
Rot. Bonds11

About (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentyl-2-(2-ethoxyphenyl)acetamide

(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentyl-2-(2-ethoxyphenyl)acetamide (PubChem CID 98102901) has the molecular formula C31H35N5O4 and a molecular weight of 541.65 g/mol. Its IUPAC name is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentyl-2-(2-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentyl-2-(2-ethoxyphenyl)acetamide
PubChem CID98102901
Molecular FormulaC31H35N5O4
Molecular Weight541.65 g/mol
Exact Mass541.27
IUPAC Name(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentyl-2-(2-ethoxyphenyl)acetamide
SMILESCCOc1ccccc1[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C31H35N5O4/c1-3-40-28-15-9-6-12-25(28)30(31(38)32-23-10-4-5-11-23)35(20-22-16-18-24(39-2)19-17-22)29(37)21-36-27-14-8-7-13-26(27)33-34-36/h6-9,12-19,23,30H,3-5,10-11,20-21H2,1-2H3,(H,32,38)/t30-/m0/s1
InChIKeyVUPMGJNMLTTZRJ-PMERELPUSA-N
XLogP4.67
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.65
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentyl-2-(2-methylphenyl)acetamide
CID 3198148
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methoxyphenyl)methyl]amino]-N-cyclopentyl-2-(2-ethoxyphenyl)acetamide
CID 98102897
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-2-(2,5-dimethoxyphenyl)acetamide
CID 98102826
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-cyclohexyl-2-(2,5-dimethoxyphenyl)acetamide
CID 98102518
2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-cyclohexyl-2-(2,3-dimethoxyphenyl)acetamide
CID 3197945
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-benzyl-2-(2-ethoxyphenyl)acetamide
CID 98102402
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-N-cyclopentyl-2-(2,5-dimethoxyphenyl)acetamide
CID 98102816
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclopentyl-2-(2,4-dimethoxyphenyl)acetamide
CID 98102920
2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(2,4-dimethoxyphenyl)acetamide
CID 3197921
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(2,4-dimethoxyphenyl)acetamide
CID 98102489
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide
CID 1167208
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-cyclopentyl-2-(2,5-dimethoxyphenyl)acetamide
CID 98102842

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentyl-2-(2-ethoxyphenyl)acetamide?
The IUPAC name of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentyl-2-(2-ethoxyphenyl)acetamide (CID 98102901) is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentyl-2-(2-ethoxyphenyl)acetamide.
What is the SMILES notation for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentyl-2-(2-ethoxyphenyl)acetamide?
The canonical SMILES for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentyl-2-(2-ethoxyphenyl)acetamide is CCOc1ccccc1[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)Cn1nnc2ccccc21.
What is the InChIKey of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentyl-2-(2-ethoxyphenyl)acetamide?
The InChIKey is VUPMGJNMLTTZRJ-PMERELPUSA-N. The full InChI is InChI=1S/C31H35N5O4/c1-3-40-28-15-9-6-12-25(28)30(31(38)32-23-10-4-5-11-23)35(20-22-16-18-24(39-2)19-17-22)29(37)21-36-27-14-8-7-13-26(27)33-34-36/h6-9,12-19,23,30H,3-5,10-11,20-21H2,1-2H3,(H,32,38)/t30-/m0/s1.
What are the key properties of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentyl-2-(2-ethoxyphenyl)acetamide?
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentyl-2-(2-ethoxyphenyl)acetamide has a molecular weight of 541.65 g/mol, XLogP of 4.67, 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-methoxyphenyl)methyl]amino]-N-cyclopentyl-2-(2-ethoxyphenyl)acetamide is sourced from PubChem (CID 98102901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).