(2S)-1-[(2S)-2-[[(2S,3S)-3-[[(2S)-1-[[2-[[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid

C41H67N9O11S — CID 102370917

About (2S)-1-[(2S)-2-[[(2S,3S)-3-[[(2S)-1-[[2-[[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[[(2S,3S)-3-[[(2S)-1-[[2-[[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 102370917) has the molecular formula C41H67N9O11S and a molecular weight of 894.11 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S,3S)-3-[[(2S)-1-[[2-[[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[(2S,3S)-3-[[(2S)-1-[[2-[[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 102370917
• Molecular Formula: C41H67N9O11S
• Molecular Weight: 894.11 g/mol
• Exact Mass: 893.47
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S,3S)-3-[[(2S)-1-[[2-[[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O)C(=O)NCC(=O)NCC(=O)NCCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
• InChI: InChI=1S/C41H67N9O11S/c1-23(2)18-25(46-37(55)34-35(61-34)38(56)47-26(19-24(3)4)39(57)50-17-11-12-28(50)40(58)59)36(54)45-21-32(53)44-20-31(52)43-16-10-6-5-9-15-42-30(51)14-8-7-13-29-33-27(22-62-29)48-41(60)49-33/h23-29,33-35H,5-22H2,1-4H3,(H,42,51)(H,43,52)(H,44,53)(H,45,54)(H,46,55)(H,47,56)(H,58,59)(H2,48,49,60)/t25-,26-,27-,28-,29-,33-,34-,35-/m0/s1
• InChIKey: CQJVJMZBCAFZRJ-HGFCFJOCSA-N
• XLogP: -0.36
• TPSA: 285.87 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 27
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	894.11
LogP ≤ 5	-0.36
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S,3S)-3-[[(2S)-1-[[2-[[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[(2S)-2-[[(2S,3S)-3-[[(2S)-1-[[2-[[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid (CID 102370917) is (2S)-1-[(2S)-2-[[(2S,3S)-3-[[(2S)-1-[[2-[[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S,3S)-3-[[(2S)-1-[[2-[[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[(2S)-2-[[(2S,3S)-3-[[(2S)-1-[[2-[[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid is CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O)C(=O)NCC(=O)NCC(=O)NCCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.

What is the InChIKey of (2S)-1-[(2S)-2-[[(2S,3S)-3-[[(2S)-1-[[2-[[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is CQJVJMZBCAFZRJ-HGFCFJOCSA-N. The full InChI is InChI=1S/C41H67N9O11S/c1-23(2)18-25(46-37(55)34-35(61-34)38(56)47-26(19-24(3)4)39(57)50-17-11-12-28(50)40(58)59)36(54)45-21-32(53)44-20-31(52)43-16-10-6-5-9-15-42-30(51)14-8-7-13-29-33-27(22-62-29)48-41(60)49-33/h23-29,33-35H,5-22H2,1-4H3,(H,42,51)(H,43,52)(H,44,53)(H,45,54)(H,46,55)(H,47,56)(H,58,59)(H2,48,49,60)/t25-,26-,27-,28-,29-,33-,34-,35-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[[(2S,3S)-3-[[(2S)-1-[[2-[[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[(2S)-2-[[(2S,3S)-3-[[(2S)-1-[[2-[[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 894.11 g/mol, XLogP of -0.36, 27 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(2S,3S)-3-[[(2S)-1-[[2-[[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102370917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).