(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid

C32H51N11O12S — CID 101016112

About (2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 101016112) has the molecular formula C32H51N11O12S and a molecular weight of 813.89 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 101016112
• Molecular Formula: C32H51N11O12S
• Molecular Weight: 813.89 g/mol
• Exact Mass: 813.34
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
• SMILES: NC(N)=NCCC[C@H](NC(=O)CNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C32H51N11O12S/c33-31(34)35-9-3-5-16(38-23(46)12-36-22(45)8-2-1-7-21-26-19(15-56-21)41-32(55)42-26)27(50)37-13-24(47)39-17(11-25(48)49)28(51)40-18(14-44)29(52)43-10-4-6-20(43)30(53)54/h16-21,26,44H,1-15H2,(H,36,45)(H,37,50)(H,38,46)(H,39,47)(H,40,51)(H,48,49)(H,53,54)(H4,33,34,35)(H2,41,42,55)/t16-,17-,18-,19-,20-,21-,26-/m0/s1
• InChIKey: XBMKVOOXKMCXPM-OMZFMUANSA-N
• XLogP: -5.00
• TPSA: 366.17 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	813.89
LogP ≤ 5	-5.00
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid (CID 101016112) is (2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid is NC(N)=NCCC[C@H](NC(=O)CNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O.

What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is XBMKVOOXKMCXPM-OMZFMUANSA-N. The full InChI is InChI=1S/C32H51N11O12S/c33-31(34)35-9-3-5-16(38-23(46)12-36-22(45)8-2-1-7-21-26-19(15-56-21)41-32(55)42-26)27(50)37-13-24(47)39-17(11-25(48)49)28(51)40-18(14-44)29(52)43-10-4-6-20(43)30(53)54/h16-21,26,44H,1-15H2,(H,36,45)(H,37,50)(H,38,46)(H,39,47)(H,40,51)(H,48,49)(H,53,54)(H4,33,34,35)(H2,41,42,55)/t16-,17-,18-,19-,20-,21-,26-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 813.89 g/mol, XLogP of -5.00, 23 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 101016112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).