(2S,3S)-N-[1-cyclobutylsulfanyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-3-ethenyl-4-methylidenepyrrolidine-2-carboxamide

C35H50N6O6S — CID 143355596

About (2S,3S)-N-[1-cyclobutylsulfanyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-3-ethenyl-4-methylidenepyrrolidine-2-carboxamide

(2S,3S)-N-[1-cyclobutylsulfanyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-3-ethenyl-4-methylidenepyrrolidine-2-carboxamide (PubChem CID 143355596) has the molecular formula C35H50N6O6S and a molecular weight of 682.89 g/mol. Its IUPAC name is (2S,3S)-N-[1-cyclobutylsulfanyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-3-ethenyl-4-methylidenepyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S)-N-[1-cyclobutylsulfanyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-3-ethenyl-4-methylidenepyrrolidine-2-carboxamide
• PubChem CID: 143355596
• Molecular Formula: C35H50N6O6S
• Molecular Weight: 682.89 g/mol
• Exact Mass: 682.35
• IUPAC Name: (2S,3S)-N-[1-cyclobutylsulfanyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-3-ethenyl-4-methylidenepyrrolidine-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(NC(=O)[C@@H]1[C@@H](C=C)C(=C)CN1C(=O)[C@@H](NC(=O)N[C@H](Cn1ccccc1=O)C(C)C)C(C)(C)C)SC1CCC1
• InChI: InChI=1S/C35H50N6O6S/c1-9-17-36-31(45)28(43)32(48-23-14-13-15-23)39-30(44)27-24(10-2)22(5)19-41(27)33(46)29(35(6,7)8)38-34(47)37-25(21(3)4)20-40-18-12-11-16-26(40)42/h9-12,16,18,21,23-25,27,29,32H,1-2,5,13-15,17,19-20H2,3-4,6-8H3,(H,36,45)(H,39,44)(H2,37,38,47)/t24-,25+,27-,29+,32?/m0/s1
• InChIKey: XWUYBQSLAKYCEH-XZJNAPERSA-N
• XLogP: 2.76
• TPSA: 158.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	682.89
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[1-cyclobutylsulfanyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-3-ethenyl-4-methylidenepyrrolidine-2-carboxamide?

The IUPAC name of (2S,3S)-N-[1-cyclobutylsulfanyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-3-ethenyl-4-methylidenepyrrolidine-2-carboxamide (CID 143355596) is (2S,3S)-N-[1-cyclobutylsulfanyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-3-ethenyl-4-methylidenepyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,3S)-N-[1-cyclobutylsulfanyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-3-ethenyl-4-methylidenepyrrolidine-2-carboxamide?

The canonical SMILES for (2S,3S)-N-[1-cyclobutylsulfanyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-3-ethenyl-4-methylidenepyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)C(NC(=O)[C@@H]1[C@@H](C=C)C(=C)CN1C(=O)[C@@H](NC(=O)N[C@H](Cn1ccccc1=O)C(C)C)C(C)(C)C)SC1CCC1.

What is the InChIKey of (2S,3S)-N-[1-cyclobutylsulfanyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-3-ethenyl-4-methylidenepyrrolidine-2-carboxamide?

The InChIKey is XWUYBQSLAKYCEH-XZJNAPERSA-N. The full InChI is InChI=1S/C35H50N6O6S/c1-9-17-36-31(45)28(43)32(48-23-14-13-15-23)39-30(44)27-24(10-2)22(5)19-41(27)33(46)29(35(6,7)8)38-34(47)37-25(21(3)4)20-40-18-12-11-16-26(40)42/h9-12,16,18,21,23-25,27,29,32H,1-2,5,13-15,17,19-20H2,3-4,6-8H3,(H,36,45)(H,39,44)(H2,37,38,47)/t24-,25+,27-,29+,32?/m0/s1.

What are the key properties of (2S,3S)-N-[1-cyclobutylsulfanyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-3-ethenyl-4-methylidenepyrrolidine-2-carboxamide?

(2S,3S)-N-[1-cyclobutylsulfanyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-3-ethenyl-4-methylidenepyrrolidine-2-carboxamide has a molecular weight of 682.89 g/mol, XLogP of 2.76, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-N-[1-cyclobutylsulfanyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]butanoyl]-3-ethenyl-4-methylidenepyrrolidine-2-carboxamide is sourced from PubChem (CID 143355596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).