(2S,4E)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-1-pentylsulfanyl-3-(prop-2-enylamino)propyl]-4-ethylidenepyrrolidine-2-carboxamide

C36H56N6O6S — CID 143355536

About (2S,4E)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-1-pentylsulfanyl-3-(prop-2-enylamino)propyl]-4-ethylidenepyrrolidine-2-carboxamide

(2S,4E)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-1-pentylsulfanyl-3-(prop-2-enylamino)propyl]-4-ethylidenepyrrolidine-2-carboxamide (PubChem CID 143355536) has the molecular formula C36H56N6O6S and a molecular weight of 700.95 g/mol. Its IUPAC name is (2S,4E)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-1-pentylsulfanyl-3-(prop-2-enylamino)propyl]-4-ethylidenepyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4E)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-1-pentylsulfanyl-3-(prop-2-enylamino)propyl]-4-ethylidenepyrrolidine-2-carboxamide
• PubChem CID: 143355536
• Molecular Formula: C36H56N6O6S
• Molecular Weight: 700.95 g/mol
• Exact Mass: 700.40
• IUPAC Name: (2S,4E)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-1-pentylsulfanyl-3-(prop-2-enylamino)propyl]-4-ethylidenepyrrolidine-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(NC(=O)[C@@H]1C/C(=C\C)CN1C(=O)[C@@H](NC(=O)N[C@H](Cn1ccccc1=O)C(C)(C)C)C(C)(C)C)SCCCCC
• InChI: InChI=1S/C36H56N6O6S/c1-10-13-16-20-49-32(28(44)31(46)37-18-11-2)40-30(45)25-21-24(12-3)22-42(25)33(47)29(36(7,8)9)39-34(48)38-26(35(4,5)6)23-41-19-15-14-17-27(41)43/h11-12,14-15,17,19,25-26,29,32H,2,10,13,16,18,20-23H2,1,3-9H3,(H,37,46)(H,40,45)(H2,38,39,48)/b24-12+/t25-,26+,29+,32?/m0/s1
• InChIKey: OCTZJTVGFAYBFL-HPMRHTGHSA-N
• XLogP: 3.76
• TPSA: 158.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.95
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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,4E)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-1-pentylsulfanyl-3-(prop-2-enylamino)propyl]-4-ethylidenepyrrolidine-2-carboxamide?

The IUPAC name of (2S,4E)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-1-pentylsulfanyl-3-(prop-2-enylamino)propyl]-4-ethylidenepyrrolidine-2-carboxamide (CID 143355536) is (2S,4E)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-1-pentylsulfanyl-3-(prop-2-enylamino)propyl]-4-ethylidenepyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4E)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-1-pentylsulfanyl-3-(prop-2-enylamino)propyl]-4-ethylidenepyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4E)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-1-pentylsulfanyl-3-(prop-2-enylamino)propyl]-4-ethylidenepyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)C(NC(=O)[C@@H]1C/C(=C\C)CN1C(=O)[C@@H](NC(=O)N[C@H](Cn1ccccc1=O)C(C)(C)C)C(C)(C)C)SCCCCC.

What is the InChIKey of (2S,4E)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-1-pentylsulfanyl-3-(prop-2-enylamino)propyl]-4-ethylidenepyrrolidine-2-carboxamide?

The InChIKey is OCTZJTVGFAYBFL-HPMRHTGHSA-N. The full InChI is InChI=1S/C36H56N6O6S/c1-10-13-16-20-49-32(28(44)31(46)37-18-11-2)40-30(45)25-21-24(12-3)22-42(25)33(47)29(36(7,8)9)39-34(48)38-26(35(4,5)6)23-41-19-15-14-17-27(41)43/h11-12,14-15,17,19,25-26,29,32H,2,10,13,16,18,20-23H2,1,3-9H3,(H,37,46)(H,40,45)(H2,38,39,48)/b24-12+/t25-,26+,29+,32?/m0/s1.

What are the key properties of (2S,4E)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-1-pentylsulfanyl-3-(prop-2-enylamino)propyl]-4-ethylidenepyrrolidine-2-carboxamide?

(2S,4E)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-1-pentylsulfanyl-3-(prop-2-enylamino)propyl]-4-ethylidenepyrrolidine-2-carboxamide has a molecular weight of 700.95 g/mol, XLogP of 3.76, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4E)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1-pyridinyl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-1-pentylsulfanyl-3-(prop-2-enylamino)propyl]-4-ethylidenepyrrolidine-2-carboxamide is sourced from PubChem (CID 143355536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).