(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide

C29H33N5O4S — CID 1155871

IUPAC(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)Cn2nnc3ccccc32)cc1OC
InChIInChI=1S/C29H33N5O4S/c1-37-25-15-14-20(17-26(25)38-2)28(29(36)30-21-9-4-3-5-10-21)33(18-22-11-8-16-39-22)27(35)19-34-24-13-7-6-12-23(24)31-32-34/h6-8,11-17,21,28H,3-5,9-10,18-19H2,1-2H3,(H,30,36)/t28-/m1/s1
InChIKeyOIQIKGXZGFQDMZ-MUUNZHRXSA-N
MW547.68 g/mol
LogP4.73
Rot. Bonds10

About (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide

(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide (PubChem CID 1155871) has the molecular formula C29H33N5O4S and a molecular weight of 547.68 g/mol. Its IUPAC name is (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide
PubChem CID1155871
Molecular FormulaC29H33N5O4S
Molecular Weight547.68 g/mol
Exact Mass547.23
IUPAC Name(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)Cn2nnc3ccccc32)cc1OC
InChIInChI=1S/C29H33N5O4S/c1-37-25-15-14-20(17-26(25)38-2)28(29(36)30-21-9-4-3-5-10-21)33(18-22-11-8-16-39-22)27(35)19-34-24-13-7-6-12-23(24)31-32-34/h6-8,11-17,21,28H,3-5,9-10,18-19H2,1-2H3,(H,30,36)/t28-/m1/s1
InChIKeyOIQIKGXZGFQDMZ-MUUNZHRXSA-N
XLogP4.73
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.68
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide
CID 1167243
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]-(thiophen-2-ylmethyl)amino]-N-cyclopentyl-2-(2,4-dimethoxyphenyl)acetamide
CID 98102920
2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)acetamide
CID 3198439
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide
CID 98105419
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)acetamide
CID 98105420
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]anilino)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide
CID 1155834
2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(3-hydroxy-4-methoxyphenyl)acetamide
CID 3181796
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-N-cyclohexyl-2-thiophen-2-ylacetamide
CID 1152370
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 98098057
2-[(2-chloroacetyl)-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(4-ethoxy-3-methoxyphenyl)acetamide
CID 86809936

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide?
The IUPAC name of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide (CID 1155871) is (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide?
The canonical SMILES for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide is COc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)Cn2nnc3ccccc32)cc1OC.
What is the InChIKey of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide?
The InChIKey is OIQIKGXZGFQDMZ-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H33N5O4S/c1-37-25-15-14-20(17-26(25)38-2)28(29(36)30-21-9-4-3-5-10-21)33(18-22-11-8-16-39-22)27(35)19-34-24-13-7-6-12-23(24)31-32-34/h6-8,11-17,21,28H,3-5,9-10,18-19H2,1-2H3,(H,30,36)/t28-/m1/s1.
What are the key properties of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide?
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 547.68 g/mol, XLogP of 4.73, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 1155871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).