N-[(2S)-1-[[(2S,3R)-1-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide

C37H64N10O11S2 — CID 11607592

About N-[(2S)-1-[[(2S,3R)-1-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide

N-[(2S)-1-[[(2S,3R)-1-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide (PubChem CID 11607592) has the molecular formula C37H64N10O11S2 and a molecular weight of 889.11 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S,3R)-1-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S,3R)-1-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
• PubChem CID: 11607592
• Molecular Formula: C37H64N10O11S2
• Molecular Weight: 889.11 g/mol
• Exact Mass: 888.42
• IUPAC Name: N-[(2S)-1-[[(2S,3R)-1-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
• SMILES: CSCC[C@H](NC(=O)C(CC(=O)NO)CC(C)C)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(N)=O)[C@@H](C)O
• InChI: InChI=1S/C37H64N10O11S2/c1-20(2)15-22(16-28(50)47-58)34(54)43-24(12-14-59-4)35(55)45-31(21(3)48)36(56)41-17-29(51)40-18-30(52)42-23(33(38)53)9-7-8-13-39-27(49)11-6-5-10-26-32-25(19-60-26)44-37(57)46-32/h20-26,31-32,48,58H,5-19H2,1-4H3,(H2,38,53)(H,39,49)(H,40,51)(H,41,56)(H,42,52)(H,43,54)(H,45,55)(H,47,50)(H2,44,46,57)/t21-,22?,23+,24+,25+,26+,31+,32+/m1/s1
• InChIKey: ZZVFXOKMLJLNIX-CEYUILIFSA-N
• XLogP: -2.14
• TPSA: 328.38 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 13
• Rotatable Bonds: 29
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.11
LogP ≤ 5	-2.14
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S,3R)-1-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?

The IUPAC name of N-[(2S)-1-[[(2S,3R)-1-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide (CID 11607592) is N-[(2S)-1-[[(2S,3R)-1-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide.

What is the SMILES notation for N-[(2S)-1-[[(2S,3R)-1-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?

The canonical SMILES for N-[(2S)-1-[[(2S,3R)-1-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide is CSCC[C@H](NC(=O)C(CC(=O)NO)CC(C)C)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(N)=O)[C@@H](C)O.

What is the InChIKey of N-[(2S)-1-[[(2S,3R)-1-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?

The InChIKey is ZZVFXOKMLJLNIX-CEYUILIFSA-N. The full InChI is InChI=1S/C37H64N10O11S2/c1-20(2)15-22(16-28(50)47-58)34(54)43-24(12-14-59-4)35(55)45-31(21(3)48)36(56)41-17-29(51)40-18-30(52)42-23(33(38)53)9-7-8-13-39-27(49)11-6-5-10-26-32-25(19-60-26)44-37(57)46-32/h20-26,31-32,48,58H,5-19H2,1-4H3,(H2,38,53)(H,39,49)(H,40,51)(H,41,56)(H,42,52)(H,43,54)(H,45,55)(H,47,50)(H2,44,46,57)/t21-,22?,23+,24+,25+,26+,31+,32+/m1/s1.

What are the key properties of N-[(2S)-1-[[(2S,3R)-1-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?

N-[(2S)-1-[[(2S,3R)-1-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide has a molecular weight of 889.11 g/mol, XLogP of -2.14, 29 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S,3R)-1-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide is sourced from PubChem (CID 11607592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).