(2S)-N-[(E)-4-amino-1-cyclopropyl-3,4-dioxobut-1-en-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

C30H44N6O6 — CID 143361614

IUPAC(2S)-N-[(E)-4-amino-1-cyclopropyl-3,4-dioxobut-1-en-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)N[C@H](Cn1ccccc1=O)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N/C(=C/C1CC1)C(=O)C(N)=O
InChIInChI=1S/C30H44N6O6/c1-29(2,3)21(17-35-14-8-7-11-22(35)37)33-28(42)34-24(30(4,5)6)27(41)36-15-9-10-20(36)26(40)32-19(16-18-12-13-18)23(38)25(31)39/h7-8,11,14,16,18,20-21,24H,9-10,12-13,15,17H2,1-6H3,(H2,31,39)(H,32,40)(H2,33,34,42)/b19-16+/t20-,21+,24+/m0/s1
InChIKeyOXNYMMBMULYZJZ-WAXUDKSESA-N
MW584.72 g/mol
LogP1.43
Rot. Bonds10

About (2S)-N-[(E)-4-amino-1-cyclopropyl-3,4-dioxobut-1-en-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(E)-4-amino-1-cyclopropyl-3,4-dioxobut-1-en-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 143361614) has the molecular formula C30H44N6O6 and a molecular weight of 584.72 g/mol. Its IUPAC name is (2S)-N-[(E)-4-amino-1-cyclopropyl-3,4-dioxobut-1-en-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(E)-4-amino-1-cyclopropyl-3,4-dioxobut-1-en-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID143361614
Molecular FormulaC30H44N6O6
Molecular Weight584.72 g/mol
Exact Mass584.33
IUPAC Name(2S)-N-[(E)-4-amino-1-cyclopropyl-3,4-dioxobut-1-en-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)N[C@H](Cn1ccccc1=O)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N/C(=C/C1CC1)C(=O)C(N)=O
InChIInChI=1S/C30H44N6O6/c1-29(2,3)21(17-35-14-8-7-11-22(35)37)33-28(42)34-24(30(4,5)6)27(41)36-15-9-10-20(36)26(40)32-19(16-18-12-13-18)23(38)25(31)39/h7-8,11,14,16,18,20-21,24H,9-10,12-13,15,17H2,1-6H3,(H2,31,39)(H,32,40)(H2,33,34,42)/b19-16+/t20-,21+,24+/m0/s1
InChIKeyOXNYMMBMULYZJZ-WAXUDKSESA-N
XLogP1.43
TPSA172.70 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.72
LogP ≤ 51.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-N-[(E)-4-amino-1-cyclopropyl-3,4-dioxobut-1-en-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(E)-4-amino-1-cyclopropyl-3,4-dioxobut-1-en-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(E)-4-amino-1-cyclopropyl-3,4-dioxobut-1-en-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (CID 143361614) is (2S)-N-[(E)-4-amino-1-cyclopropyl-3,4-dioxobut-1-en-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(E)-4-amino-1-cyclopropyl-3,4-dioxobut-1-en-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(E)-4-amino-1-cyclopropyl-3,4-dioxobut-1-en-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is CC(C)(C)[C@H](NC(=O)N[C@H](Cn1ccccc1=O)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N/C(=C/C1CC1)C(=O)C(N)=O.
What is the InChIKey of (2S)-N-[(E)-4-amino-1-cyclopropyl-3,4-dioxobut-1-en-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is OXNYMMBMULYZJZ-WAXUDKSESA-N. The full InChI is InChI=1S/C30H44N6O6/c1-29(2,3)21(17-35-14-8-7-11-22(35)37)33-28(42)34-24(30(4,5)6)27(41)36-15-9-10-20(36)26(40)32-19(16-18-12-13-18)23(38)25(31)39/h7-8,11,14,16,18,20-21,24H,9-10,12-13,15,17H2,1-6H3,(H2,31,39)(H,32,40)(H2,33,34,42)/b19-16+/t20-,21+,24+/m0/s1.
What are the key properties of (2S)-N-[(E)-4-amino-1-cyclopropyl-3,4-dioxobut-1-en-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(E)-4-amino-1-cyclopropyl-3,4-dioxobut-1-en-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 584.72 g/mol, XLogP of 1.43, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(E)-4-amino-1-cyclopropyl-3,4-dioxobut-1-en-2-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143361614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).