(2R)-2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-N-(3-ethoxypropyl)-2-(4-methoxyphenyl)acetamide

C23H31N3O5S — CID 40774336

IUPAC(2R)-2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-N-(3-ethoxypropyl)-2-(4-methoxyphenyl)acetamide
SMILESCCOCCCNC(=O)[C@@H](c1ccc(OC)cc1)N(Cc1cccs1)C(=O)CNC(C)=O
InChIInChI=1S/C23H31N3O5S/c1-4-31-13-6-12-24-23(29)22(18-8-10-19(30-3)11-9-18)26(16-20-7-5-14-32-20)21(28)15-25-17(2)27/h5,7-11,14,22H,4,6,12-13,15-16H2,1-3H3,(H,24,29)(H,25,27)/t22-/m1/s1
InChIKeyNNQIHZKQXDYUIZ-JOCHJYFZSA-N
MW461.58 g/mol
LogP2.51
Rot. Bonds13

About (2R)-2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-N-(3-ethoxypropyl)-2-(4-methoxyphenyl)acetamide

(2R)-2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-N-(3-ethoxypropyl)-2-(4-methoxyphenyl)acetamide (PubChem CID 40774336) has the molecular formula C23H31N3O5S and a molecular weight of 461.58 g/mol. Its IUPAC name is (2R)-2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-N-(3-ethoxypropyl)-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name(2R)-2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-N-(3-ethoxypropyl)-2-(4-methoxyphenyl)acetamide
PubChem CID40774336
Molecular FormulaC23H31N3O5S
Molecular Weight461.58 g/mol
Exact Mass461.20
IUPAC Name(2R)-2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-N-(3-ethoxypropyl)-2-(4-methoxyphenyl)acetamide
SMILESCCOCCCNC(=O)[C@@H](c1ccc(OC)cc1)N(Cc1cccs1)C(=O)CNC(C)=O
InChIInChI=1S/C23H31N3O5S/c1-4-31-13-6-12-24-23(29)22(18-8-10-19(30-3)11-9-18)26(16-20-7-5-14-32-20)21(28)15-25-17(2)27/h5,7-11,14,22H,4,6,12-13,15-16H2,1-3H3,(H,24,29)(H,25,27)/t22-/m1/s1
InChIKeyNNQIHZKQXDYUIZ-JOCHJYFZSA-N
XLogP2.51
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-N-(3-ethoxypropyl)-2-(4-methylphenyl)acetamide
CID 40786365
4-acetamido-N-[2-(3-ethoxypropylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)benzamide
CID 3605112
N-[(1R)-2-(3-ethoxypropylamino)-1-(4-methylphenyl)-2-oxoethyl]-2-hydroxy-N-(thiophen-2-ylmethyl)benzamide
CID 41236375
N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R)-2-(3-ethoxypropylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 98183190
N-benzyl-2-[(4-methoxyphenyl)methyl-(2-thiophen-2-ylacetyl)amino]-2-phenylacetamide
CID 3201947
(2R)-N-[(4-methoxyphenyl)methyl]-2-thiophen-2-yl-2-[(2-thiophen-2-ylacetyl)-(thiophen-2-ylmethyl)amino]acetamide
CID 1450014
(2R)-N-cyclohexyl-2-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl-(2-thiophen-2-ylacetyl)amino]acetamide
CID 1167840
N-(4-methoxybutyl)-2-(4-methoxyphenyl)-3-thiophen-2-ylpropanamide
CID 110416393
2-[acetyl-[(4-methoxyphenyl)methyl]amino]-N-(3-ethoxypropyl)-3-phenylpropanamide
CID 133236504
N-cyclopentyl-2-(4-methoxyphenyl)-2-[(4-methylphenyl)methyl-(2-thiophen-2-ylacetyl)amino]acetamide
CID 3202729
(2R)-2-[(2-acetamidoacetyl)-methylamino]-N,2-bis(4-methoxyphenyl)acetamide
CID 7044153
2-[2-methoxyethyl-(2-thiophen-2-ylacetyl)amino]-N-[(4-methoxyphenyl)methyl]-2-(4-propan-2-ylphenyl)acetamide
CID 3210926

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-N-(3-ethoxypropyl)-2-(4-methoxyphenyl)acetamide?
The IUPAC name of (2R)-2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-N-(3-ethoxypropyl)-2-(4-methoxyphenyl)acetamide (CID 40774336) is (2R)-2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-N-(3-ethoxypropyl)-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for (2R)-2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-N-(3-ethoxypropyl)-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for (2R)-2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-N-(3-ethoxypropyl)-2-(4-methoxyphenyl)acetamide is CCOCCCNC(=O)[C@@H](c1ccc(OC)cc1)N(Cc1cccs1)C(=O)CNC(C)=O.
What is the InChIKey of (2R)-2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-N-(3-ethoxypropyl)-2-(4-methoxyphenyl)acetamide?
The InChIKey is NNQIHZKQXDYUIZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H31N3O5S/c1-4-31-13-6-12-24-23(29)22(18-8-10-19(30-3)11-9-18)26(16-20-7-5-14-32-20)21(28)15-25-17(2)27/h5,7-11,14,22H,4,6,12-13,15-16H2,1-3H3,(H,24,29)(H,25,27)/t22-/m1/s1.
What are the key properties of (2R)-2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-N-(3-ethoxypropyl)-2-(4-methoxyphenyl)acetamide?
(2R)-2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-N-(3-ethoxypropyl)-2-(4-methoxyphenyl)acetamide has a molecular weight of 461.58 g/mol, XLogP of 2.51, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-acetamidoacetyl)-(thiophen-2-ylmethyl)amino]-N-(3-ethoxypropyl)-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 40774336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).