[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate

C23H29N3O5S — CID 3557766

IUPAC[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
SMILESCC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)OCC(=O)Nc1sccc1C(N)=O
InChIInChI=1S/C23H29N3O5S/c1-13(2)18(26-20(29)14-6-8-15(9-7-14)23(3,4)5)22(30)31-12-17(27)25-21-16(19(24)28)10-11-32-21/h6-11,13,18H,12H2,1-5H3,(H2,24,28)(H,25,27)(H,26,29)
InChIKeyXSDYPUDXUKKBJX-UHFFFAOYSA-N
MW459.57 g/mol
LogP3.08
Rot. Bonds8

About [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate

[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate (PubChem CID 3557766) has the molecular formula C23H29N3O5S and a molecular weight of 459.57 g/mol. Its IUPAC name is [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
PubChem CID3557766
Molecular FormulaC23H29N3O5S
Molecular Weight459.57 g/mol
Exact Mass459.18
IUPAC Name[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
SMILESCC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)OCC(=O)Nc1sccc1C(N)=O
InChIInChI=1S/C23H29N3O5S/c1-13(2)18(26-20(29)14-6-8-15(9-7-14)23(3,4)5)22(30)31-12-17(27)25-21-16(19(24)28)10-11-32-21/h6-11,13,18H,12H2,1-5H3,(H2,24,28)(H,25,27)(H,26,29)
InChIKeyXSDYPUDXUKKBJX-UHFFFAOYSA-N
XLogP3.08
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate with MolForge

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Related Compounds

[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 55321812
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 4266452
[2-(4-tert-butylanilino)-2-oxoethyl] (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8556430
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 7565016
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-(thiophene-2-carbonylamino)propanoate
CID 55484333
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 4846237
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 3691714
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 27925113
2-[[2-(4-tert-butylphenyl)sulfanylacetyl]amino]thiophene-3-carboxamide
CID 7847408
(4-fluorophenyl)methyl (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 7564642
[2-(tert-butylamino)-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 9491978
[2-(azepan-1-yl)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 7564710

Frequently Asked Questions

What is the IUPAC name of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate (CID 3557766) is [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate is CC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)OCC(=O)Nc1sccc1C(N)=O.
What is the InChIKey of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate?
The InChIKey is XSDYPUDXUKKBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5S/c1-13(2)18(26-20(29)14-6-8-15(9-7-14)23(3,4)5)22(30)31-12-17(27)25-21-16(19(24)28)10-11-32-21/h6-11,13,18H,12H2,1-5H3,(H2,24,28)(H,25,27)(H,26,29).
What are the key properties of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate?
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate has a molecular weight of 459.57 g/mol, XLogP of 3.08, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 3557766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).