N-[(2S)-1-[[(2S,3S)-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-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide

C43H68N10O10S — CID 11672422

About N-[(2S)-1-[[(2S,3S)-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-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide

N-[(2S)-1-[[(2S,3S)-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-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide (PubChem CID 11672422) has the molecular formula C43H68N10O10S and a molecular weight of 917.14 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S,3S)-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-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S,3S)-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-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
• PubChem CID: 11672422
• Molecular Formula: C43H68N10O10S
• Molecular Weight: 917.14 g/mol
• Exact Mass: 916.48
• IUPAC Name: N-[(2S)-1-[[(2S,3S)-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-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C(CC(=O)NO)CC(C)C)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/C43H68N10O10S/c1-5-26(4)37(51-41(60)30(20-27-13-7-6-8-14-27)49-40(59)28(19-25(2)3)21-34(55)53-63)42(61)47-22-35(56)46-23-36(57)48-29(39(44)58)15-11-12-18-45-33(54)17-10-9-16-32-38-31(24-64-32)50-43(62)52-38/h6-8,13-14,25-26,28-32,37-38,63H,5,9-12,15-24H2,1-4H3,(H2,44,58)(H,45,54)(H,46,56)(H,47,61)(H,48,57)(H,49,59)(H,51,60)(H,53,55)(H2,50,52,62)/t26-,28?,29-,30-,31-,32-,37-,38-/m0/s1
• InChIKey: CIRHNSKEMLTTTO-GDAYXULLSA-N
• XLogP: 0.02
• TPSA: 308.15 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 29
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	917.14
LogP ≤ 5	0.02
H-Bond Donors ≤ 5	11
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-[(2S)-1-[[(2S,3S)-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-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?

The IUPAC name of N-[(2S)-1-[[(2S,3S)-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-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide (CID 11672422) is N-[(2S)-1-[[(2S,3S)-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-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide.

What is the SMILES notation for N-[(2S)-1-[[(2S,3S)-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-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?

The canonical SMILES for N-[(2S)-1-[[(2S,3S)-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-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide is CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C(CC(=O)NO)CC(C)C)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-[(2S)-1-[[(2S,3S)-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-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?

The InChIKey is CIRHNSKEMLTTTO-GDAYXULLSA-N. The full InChI is InChI=1S/C43H68N10O10S/c1-5-26(4)37(51-41(60)30(20-27-13-7-6-8-14-27)49-40(59)28(19-25(2)3)21-34(55)53-63)42(61)47-22-35(56)46-23-36(57)48-29(39(44)58)15-11-12-18-45-33(54)17-10-9-16-32-38-31(24-64-32)50-43(62)52-38/h6-8,13-14,25-26,28-32,37-38,63H,5,9-12,15-24H2,1-4H3,(H2,44,58)(H,45,54)(H,46,56)(H,47,61)(H,48,57)(H,49,59)(H,51,60)(H,53,55)(H2,50,52,62)/t26-,28?,29-,30-,31-,32-,37-,38-/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S,3S)-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-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?

N-[(2S)-1-[[(2S,3S)-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-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide has a molecular weight of 917.14 g/mol, XLogP of 0.02, 29 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S,3S)-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-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide is sourced from PubChem (CID 11672422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).