(2S)-N-[(E)-1-cyclobutyl-4,5-dioxo-5-(propylamino)pent-1-en-3-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

C35H54N6O6 — CID 163987830

IUPAC(2S)-N-[(E)-1-cyclobutyl-4,5-dioxo-5-(propylamino)pent-1-en-3-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
SMILESCCCNC(=O)C(=O)C(/C=C/C1CCC1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)N[C@H](Cn1ccccc1=O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C35H54N6O6/c1-8-19-36-31(45)28(43)24(18-17-23-13-11-14-23)37-30(44)25-15-12-21-41(25)32(46)29(35(5,6)7)39-33(47)38-26(34(2,3)4)22-40-20-10-9-16-27(40)42/h9-10,16-18,20,23-26,29H,8,11-15,19,21-22H2,1-7H3,(H,36,45)(H,37,44)(H2,38,39,47)/b18-17+/t24?,25-,26+,29+/m0/s1
InChIKeyTXWPDOPFNONGHK-FCAMAWAQSA-N
MW654.85 g/mol
LogP2.90
Rot. Bonds13

About (2S)-N-[(E)-1-cyclobutyl-4,5-dioxo-5-(propylamino)pent-1-en-3-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)-1-cyclobutyl-4,5-dioxo-5-(propylamino)pent-1-en-3-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 163987830) has the molecular formula C35H54N6O6 and a molecular weight of 654.85 g/mol. Its IUPAC name is (2S)-N-[(E)-1-cyclobutyl-4,5-dioxo-5-(propylamino)pent-1-en-3-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)-1-cyclobutyl-4,5-dioxo-5-(propylamino)pent-1-en-3-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID163987830
Molecular FormulaC35H54N6O6
Molecular Weight654.85 g/mol
Exact Mass654.41
IUPAC Name(2S)-N-[(E)-1-cyclobutyl-4,5-dioxo-5-(propylamino)pent-1-en-3-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
SMILESCCCNC(=O)C(=O)C(/C=C/C1CCC1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)N[C@H](Cn1ccccc1=O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C35H54N6O6/c1-8-19-36-31(45)28(43)24(18-17-23-13-11-14-23)37-30(44)25-15-12-21-41(25)32(46)29(35(5,6)7)39-33(47)38-26(34(2,3)4)22-40-20-10-9-16-27(40)42/h9-10,16-18,20,23-26,29H,8,11-15,19,21-22H2,1-7H3,(H,36,45)(H,37,44)(H2,38,39,47)/b18-17+/t24?,25-,26+,29+/m0/s1
InChIKeyTXWPDOPFNONGHK-FCAMAWAQSA-N
XLogP2.90
TPSA158.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.85
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-N-[(E)-1-cyclobutyl-4,5-dioxo-5-(propylamino)pent-1-en-3-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)-1-cyclobutyl-4,5-dioxo-5-(propylamino)pent-1-en-3-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)-1-cyclobutyl-4,5-dioxo-5-(propylamino)pent-1-en-3-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (CID 163987830) is (2S)-N-[(E)-1-cyclobutyl-4,5-dioxo-5-(propylamino)pent-1-en-3-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)-1-cyclobutyl-4,5-dioxo-5-(propylamino)pent-1-en-3-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)-1-cyclobutyl-4,5-dioxo-5-(propylamino)pent-1-en-3-yl]-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is CCCNC(=O)C(=O)C(/C=C/C1CCC1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)N[C@H](Cn1ccccc1=O)C(C)(C)C)C(C)(C)C.
What is the InChIKey of (2S)-N-[(E)-1-cyclobutyl-4,5-dioxo-5-(propylamino)pent-1-en-3-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 TXWPDOPFNONGHK-FCAMAWAQSA-N. The full InChI is InChI=1S/C35H54N6O6/c1-8-19-36-31(45)28(43)24(18-17-23-13-11-14-23)37-30(44)25-15-12-21-41(25)32(46)29(35(5,6)7)39-33(47)38-26(34(2,3)4)22-40-20-10-9-16-27(40)42/h9-10,16-18,20,23-26,29H,8,11-15,19,21-22H2,1-7H3,(H,36,45)(H,37,44)(H2,38,39,47)/b18-17+/t24?,25-,26+,29+/m0/s1.
What are the key properties of (2S)-N-[(E)-1-cyclobutyl-4,5-dioxo-5-(propylamino)pent-1-en-3-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)-1-cyclobutyl-4,5-dioxo-5-(propylamino)pent-1-en-3-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 654.85 g/mol, XLogP of 2.90, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(E)-1-cyclobutyl-4,5-dioxo-5-(propylamino)pent-1-en-3-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 163987830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).