N-[(2S)-1-[[(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]-4-amino-1,4-dioxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide

C41H63N11O12S — CID 11629382

About N-[(2S)-1-[[(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]-4-amino-1,4-dioxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide

N-[(2S)-1-[[(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]-4-amino-1,4-dioxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide (PubChem CID 11629382) has the molecular formula C41H63N11O12S and a molecular weight of 934.09 g/mol. Its IUPAC name is N-[(2S)-1-[[(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]-4-amino-1,4-dioxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(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]-4-amino-1,4-dioxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
• PubChem CID: 11629382
• Molecular Formula: C41H63N11O12S
• Molecular Weight: 934.09 g/mol
• Exact Mass: 933.44
• IUPAC Name: N-[(2S)-1-[[(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]-4-amino-1,4-dioxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
• SMILES: CC(C)CC(CC(=O)NO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)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/C41H63N11O12S/c1-22(2)15-24(17-33(56)52-64)38(60)48-27(16-23-10-12-25(53)13-11-23)40(62)49-28(18-31(42)54)39(61)46-19-34(57)45-20-35(58)47-26(37(43)59)7-5-6-14-44-32(55)9-4-3-8-30-36-29(21-65-30)50-41(63)51-36/h10-13,22,24,26-30,36,53,64H,3-9,14-21H2,1-2H3,(H2,42,54)(H2,43,59)(H,44,55)(H,45,57)(H,46,61)(H,47,58)(H,48,60)(H,49,62)(H,52,56)(H2,50,51,63)/t24?,26-,27-,28-,29-,30-,36-/m0/s1
• InChIKey: PCXUEYRQPHZUIB-MAUUEJADSA-N
• XLogP: -2.45
• TPSA: 371.47 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 13
• Rotatable Bonds: 29
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	934.09
LogP ≤ 5	-2.45
H-Bond Donors ≤ 5	13
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)-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]-4-amino-1,4-dioxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?

The IUPAC name of N-[(2S)-1-[[(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]-4-amino-1,4-dioxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide (CID 11629382) is N-[(2S)-1-[[(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]-4-amino-1,4-dioxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide.

What is the SMILES notation for N-[(2S)-1-[[(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]-4-amino-1,4-dioxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?

The canonical SMILES for N-[(2S)-1-[[(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]-4-amino-1,4-dioxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide is CC(C)CC(CC(=O)NO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)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)-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]-4-amino-1,4-dioxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?

The InChIKey is PCXUEYRQPHZUIB-MAUUEJADSA-N. The full InChI is InChI=1S/C41H63N11O12S/c1-22(2)15-24(17-33(56)52-64)38(60)48-27(16-23-10-12-25(53)13-11-23)40(62)49-28(18-31(42)54)39(61)46-19-34(57)45-20-35(58)47-26(37(43)59)7-5-6-14-44-32(55)9-4-3-8-30-36-29(21-65-30)50-41(63)51-36/h10-13,22,24,26-30,36,53,64H,3-9,14-21H2,1-2H3,(H2,42,54)(H2,43,59)(H,44,55)(H,45,57)(H,46,61)(H,47,58)(H,48,60)(H,49,62)(H,52,56)(H2,50,51,63)/t24?,26-,27-,28-,29-,30-,36-/m0/s1.

What are the key properties of N-[(2S)-1-[[(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]-4-amino-1,4-dioxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?

N-[(2S)-1-[[(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]-4-amino-1,4-dioxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide has a molecular weight of 934.09 g/mol, XLogP of -2.45, 29 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(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]-4-amino-1,4-dioxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide is sourced from PubChem (CID 11629382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).