N-[(2S,3R)-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]-3-hydroxy-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide

C36H62N10O12S — CID 11593124

About N-[(2S,3R)-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]-3-hydroxy-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide

N-[(2S,3R)-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]-3-hydroxy-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide (PubChem CID 11593124) has the molecular formula C36H62N10O12S and a molecular weight of 859.02 g/mol. Its IUPAC name is N-[(2S,3R)-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]-3-hydroxy-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-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]-3-hydroxy-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
• PubChem CID: 11593124
• Molecular Formula: C36H62N10O12S
• Molecular Weight: 859.02 g/mol
• Exact Mass: 858.43
• IUPAC Name: N-[(2S,3R)-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]-3-hydroxy-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
• SMILES: CC(C)CC(CC(=O)NO)C(=O)N[C@H](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)[C@@H](C)O
• InChI: InChI=1S/C36H62N10O12S/c1-18(2)13-21(14-26(50)46-58)33(54)43-30(20(4)48)35(56)44-29(19(3)47)34(55)40-15-27(51)39-16-28(52)41-22(32(37)53)9-7-8-12-38-25(49)11-6-5-10-24-31-23(17-59-24)42-36(57)45-31/h18-24,29-31,47-48,58H,5-17H2,1-4H3,(H2,37,53)(H,38,49)(H,39,51)(H,40,55)(H,41,52)(H,43,54)(H,44,56)(H,46,50)(H2,42,45,57)/t19-,20-,21?,22+,23+,24+,29+,30+,31+/m1/s1
• InChIKey: XQBKONCPNIUMPQ-YKRGZNDTSA-N
• XLogP: -3.51
• TPSA: 348.61 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	859.02
LogP ≤ 5	-3.51
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,3R)-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]-3-hydroxy-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?

The IUPAC name of N-[(2S,3R)-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]-3-hydroxy-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide (CID 11593124) is N-[(2S,3R)-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]-3-hydroxy-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide.

What is the SMILES notation for N-[(2S,3R)-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]-3-hydroxy-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?

The canonical SMILES for N-[(2S,3R)-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]-3-hydroxy-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide is CC(C)CC(CC(=O)NO)C(=O)N[C@H](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)[C@@H](C)O.

What is the InChIKey of N-[(2S,3R)-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]-3-hydroxy-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?

The InChIKey is XQBKONCPNIUMPQ-YKRGZNDTSA-N. The full InChI is InChI=1S/C36H62N10O12S/c1-18(2)13-21(14-26(50)46-58)33(54)43-30(20(4)48)35(56)44-29(19(3)47)34(55)40-15-27(51)39-16-28(52)41-22(32(37)53)9-7-8-12-38-25(49)11-6-5-10-24-31-23(17-59-24)42-36(57)45-31/h18-24,29-31,47-48,58H,5-17H2,1-4H3,(H2,37,53)(H,38,49)(H,39,51)(H,40,55)(H,41,52)(H,43,54)(H,44,56)(H,46,50)(H2,42,45,57)/t19-,20-,21?,22+,23+,24+,29+,30+,31+/m1/s1.

What are the key properties of N-[(2S,3R)-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]-3-hydroxy-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?

N-[(2S,3R)-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]-3-hydroxy-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide has a molecular weight of 859.02 g/mol, XLogP of -3.51, 27 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-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]-3-hydroxy-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide is sourced from PubChem (CID 11593124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).