N-[2-[[(2S)-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-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-N'-hydroxy-2-(2-methylpropyl)butanediamide

C41H61N11O10S — CID 11564205

About N-[2-[[(2S)-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-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-N'-hydroxy-2-(2-methylpropyl)butanediamide

N-[2-[[(2S)-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-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-N'-hydroxy-2-(2-methylpropyl)butanediamide (PubChem CID 11564205) has the molecular formula C41H61N11O10S and a molecular weight of 900.07 g/mol. Its IUPAC name is N-[2-[[(2S)-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-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-N'-hydroxy-2-(2-methylpropyl)butanediamide.

Molecular Properties

• Compound Name: N-[2-[[(2S)-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-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
• PubChem CID: 11564205
• Molecular Formula: C41H61N11O10S
• Molecular Weight: 900.07 g/mol
• Exact Mass: 899.43
• IUPAC Name: N-[2-[[(2S)-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-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
• SMILES: CC(C)CC(CC(=O)NO)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)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
• InChI: InChI=1S/C41H61N11O10S/c1-23(2)15-24(17-33(54)52-62)39(59)46-21-36(57)49-29(16-25-18-44-27-10-4-3-9-26(25)27)40(60)47-19-34(55)45-20-35(56)48-28(38(42)58)11-7-8-14-43-32(53)13-6-5-12-31-37-30(22-63-31)50-41(61)51-37/h3-4,9-10,18,23-24,28-31,37,44,62H,5-8,11-17,19-22H2,1-2H3,(H2,42,58)(H,43,53)(H,45,55)(H,46,59)(H,47,60)(H,48,56)(H,49,57)(H,52,54)(H2,50,51,61)/t24?,28-,29-,30-,31-,37-/m0/s1
• InChIKey: UTPMVFPSMMDKAX-JPHRCRALSA-N
• XLogP: -0.92
• TPSA: 323.94 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 11
• Rotatable Bonds: 27
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	900.07
LogP ≤ 5	-0.92
H-Bond Donors ≤ 5	12
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': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-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-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?

The IUPAC name of N-[2-[[(2S)-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-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-N'-hydroxy-2-(2-methylpropyl)butanediamide (CID 11564205) is N-[2-[[(2S)-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-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-N'-hydroxy-2-(2-methylpropyl)butanediamide.

What is the SMILES notation for N-[2-[[(2S)-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-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?

The canonical SMILES for N-[2-[[(2S)-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-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-N'-hydroxy-2-(2-methylpropyl)butanediamide is CC(C)CC(CC(=O)NO)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)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.

What is the InChIKey of N-[2-[[(2S)-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-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?

The InChIKey is UTPMVFPSMMDKAX-JPHRCRALSA-N. The full InChI is InChI=1S/C41H61N11O10S/c1-23(2)15-24(17-33(54)52-62)39(59)46-21-36(57)49-29(16-25-18-44-27-10-4-3-9-26(25)27)40(60)47-19-34(55)45-20-35(56)48-28(38(42)58)11-7-8-14-43-32(53)13-6-5-12-31-37-30(22-63-31)50-41(61)51-37/h3-4,9-10,18,23-24,28-31,37,44,62H,5-8,11-17,19-22H2,1-2H3,(H2,42,58)(H,43,53)(H,45,55)(H,46,59)(H,47,60)(H,48,56)(H,49,57)(H,52,54)(H2,50,51,61)/t24?,28-,29-,30-,31-,37-/m0/s1.

What are the key properties of N-[2-[[(2S)-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-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?

N-[2-[[(2S)-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-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-N'-hydroxy-2-(2-methylpropyl)butanediamide has a molecular weight of 900.07 g/mol, XLogP of -0.92, 27 rotatable bonds, 12 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(2S)-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-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-N'-hydroxy-2-(2-methylpropyl)butanediamide is sourced from PubChem (CID 11564205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).