2-[(2-cyclopropylacetyl)amino]-N-[2,4-dioxo-1,5-di(propan-2-yl)-1,5-benzodiazepin-3-yl]-2-thiophen-2-ylacetamide

C26H32N4O4S — CID 10141558

IUPAC2-[(2-cyclopropylacetyl)amino]-N-[2,4-dioxo-1,5-di(propan-2-yl)-1,5-benzodiazepin-3-yl]-2-thiophen-2-ylacetamide
SMILESCC(C)N1C(=O)C(NC(=O)C(NC(=O)CC2CC2)c2cccs2)C(=O)N(C(C)C)c2ccccc21
InChIInChI=1S/C26H32N4O4S/c1-15(2)29-18-8-5-6-9-19(18)30(16(3)4)26(34)23(25(29)33)28-24(32)22(20-10-7-13-35-20)27-21(31)14-17-11-12-17/h5-10,13,15-17,22-23H,11-12,14H2,1-4H3,(H,27,31)(H,28,32)
InChIKeyZNHWHOMSOXTCJU-UHFFFAOYSA-N
MW496.63 g/mol
LogP3.39
Rot. Bonds8

About 2-[(2-cyclopropylacetyl)amino]-N-[2,4-dioxo-1,5-di(propan-2-yl)-1,5-benzodiazepin-3-yl]-2-thiophen-2-ylacetamide

2-[(2-cyclopropylacetyl)amino]-N-[2,4-dioxo-1,5-di(propan-2-yl)-1,5-benzodiazepin-3-yl]-2-thiophen-2-ylacetamide (PubChem CID 10141558) has the molecular formula C26H32N4O4S and a molecular weight of 496.63 g/mol. Its IUPAC name is 2-[(2-cyclopropylacetyl)amino]-N-[2,4-dioxo-1,5-di(propan-2-yl)-1,5-benzodiazepin-3-yl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound Name2-[(2-cyclopropylacetyl)amino]-N-[2,4-dioxo-1,5-di(propan-2-yl)-1,5-benzodiazepin-3-yl]-2-thiophen-2-ylacetamide
PubChem CID10141558
Molecular FormulaC26H32N4O4S
Molecular Weight496.63 g/mol
Exact Mass496.21
IUPAC Name2-[(2-cyclopropylacetyl)amino]-N-[2,4-dioxo-1,5-di(propan-2-yl)-1,5-benzodiazepin-3-yl]-2-thiophen-2-ylacetamide
SMILESCC(C)N1C(=O)C(NC(=O)C(NC(=O)CC2CC2)c2cccs2)C(=O)N(C(C)C)c2ccccc21
InChIInChI=1S/C26H32N4O4S/c1-15(2)29-18-8-5-6-9-19(18)30(16(3)4)26(34)23(25(29)33)28-24(32)22(20-10-7-13-35-20)27-21(31)14-17-11-12-17/h5-10,13,15-17,22-23H,11-12,14H2,1-4H3,(H,27,31)(H,28,32)
InChIKeyZNHWHOMSOXTCJU-UHFFFAOYSA-N
XLogP3.39
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[(2-cyclobutylacetyl)amino]-2-thiophen-2-ylacetic acid
CID 103162098
2-[(2-cyclopentylacetyl)amino]-2-thiophen-2-ylacetic acid
CID 113278582
2-cyclohexyl-N-[phenyl(thiophen-2-yl)methyl]acetamide
CID 46565052
2-cyclopropyl-N-[thiophen-2-yl(thiophen-3-yl)methyl]acetamide
CID 119104241
2-[(2-pyrrolidin-3-ylacetyl)amino]-2-thiophen-2-ylacetic acid
CID 113278796
tert-butyl (2S)-2-[[(2S)-2-[(2-cyclopropylacetyl)amino]-2-phenylacetyl]amino]-2-phenylacetate
CID 140999655
(2S)-N-[1,5-bis(cyclopropylmethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-2-[(2-cyclopentylacetyl)amino]-3-(4-hydroxyphenyl)propanamide
CID 22984263
2-[(2-chloroacetyl)amino]-N-(2-phenylethyl)-2-thiophen-2-ylacetamide
CID 175945806
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(2-ethyl-1-thiophen-2-ylbutyl)acetamide
CID 119744636
2-piperidin-3-yl-N-(1-thiophen-2-ylpropyl)acetamide
CID 62676887
2-(4-benzylpiperidin-1-yl)-N-(1-thiophen-2-ylethyl)acetamide
CID 16566117
2-(3-oxo-1,4-benzothiazin-4-yl)-N-(1-thiophen-2-ylethyl)acetamide
CID 18196027

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclopropylacetyl)amino]-N-[2,4-dioxo-1,5-di(propan-2-yl)-1,5-benzodiazepin-3-yl]-2-thiophen-2-ylacetamide?
The IUPAC name of 2-[(2-cyclopropylacetyl)amino]-N-[2,4-dioxo-1,5-di(propan-2-yl)-1,5-benzodiazepin-3-yl]-2-thiophen-2-ylacetamide (CID 10141558) is 2-[(2-cyclopropylacetyl)amino]-N-[2,4-dioxo-1,5-di(propan-2-yl)-1,5-benzodiazepin-3-yl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for 2-[(2-cyclopropylacetyl)amino]-N-[2,4-dioxo-1,5-di(propan-2-yl)-1,5-benzodiazepin-3-yl]-2-thiophen-2-ylacetamide?
The canonical SMILES for 2-[(2-cyclopropylacetyl)amino]-N-[2,4-dioxo-1,5-di(propan-2-yl)-1,5-benzodiazepin-3-yl]-2-thiophen-2-ylacetamide is CC(C)N1C(=O)C(NC(=O)C(NC(=O)CC2CC2)c2cccs2)C(=O)N(C(C)C)c2ccccc21.
What is the InChIKey of 2-[(2-cyclopropylacetyl)amino]-N-[2,4-dioxo-1,5-di(propan-2-yl)-1,5-benzodiazepin-3-yl]-2-thiophen-2-ylacetamide?
The InChIKey is ZNHWHOMSOXTCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4S/c1-15(2)29-18-8-5-6-9-19(18)30(16(3)4)26(34)23(25(29)33)28-24(32)22(20-10-7-13-35-20)27-21(31)14-17-11-12-17/h5-10,13,15-17,22-23H,11-12,14H2,1-4H3,(H,27,31)(H,28,32).
What are the key properties of 2-[(2-cyclopropylacetyl)amino]-N-[2,4-dioxo-1,5-di(propan-2-yl)-1,5-benzodiazepin-3-yl]-2-thiophen-2-ylacetamide?
2-[(2-cyclopropylacetyl)amino]-N-[2,4-dioxo-1,5-di(propan-2-yl)-1,5-benzodiazepin-3-yl]-2-thiophen-2-ylacetamide has a molecular weight of 496.63 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclopropylacetyl)amino]-N-[2,4-dioxo-1,5-di(propan-2-yl)-1,5-benzodiazepin-3-yl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 10141558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).