(4E)-4-[2-[[4-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]phenyl]methylamino]-2-oxoethoxy]imino-N-[3-[3-[[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoylamino]-2-[[3-[[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoylamino]methyl]-2-[[3-[[2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoylamino]methyl]propyl]pentanamide

C63H100N12O29S — CID 177408467

About (4E)-4-[2-[[4-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]phenyl]methylamino]-2-oxoethoxy]imino-N-[3-[3-[[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoylamino]-2-[[3-[[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoylamino]methyl]-2-[[3-[[2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoylamino]methyl]propyl]pentanamide

(4E)-4-[2-[[4-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]phenyl]methylamino]-2-oxoethoxy]imino-N-[3-[3-[[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoylamino]-2-[[3-[[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoylamino]methyl]-2-[[3-[[2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoylamino]methyl]propyl]pentanamide (PubChem CID 177408467) has the molecular formula C63H100N12O29S and a molecular weight of 1521.61 g/mol. Its IUPAC name is (4E)-4-[2-[[4-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]phenyl]methylamino]-2-oxoethoxy]imino-N-[3-[3-[[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoylamino]-2-[[3-[[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoylamino]methyl]-2-[[3-[[2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoylamino]methyl]propyl]pentanamide.

Molecular Properties

• Compound Name: (4E)-4-[2-[[4-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]phenyl]methylamino]-2-oxoethoxy]imino-N-[3-[3-[[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoylamino]-2-[[3-[[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoylamino]methyl]-2-[[3-[[2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoylamino]methyl]propyl]pentanamide
• PubChem CID: 177408467
• Molecular Formula: C63H100N12O29S
• Molecular Weight: 1521.61 g/mol
• Exact Mass: 1520.64
• IUPAC Name: (4E)-4-[2-[[4-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]phenyl]methylamino]-2-oxoethoxy]imino-N-[3-[3-[[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoylamino]-2-[[3-[[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoylamino]methyl]-2-[[3-[[2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoylamino]methyl]propyl]pentanamide
• SMILES: C/C(CCC(=O)NCC(CNC(=O)CCNC(=O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)C1O)(CNC(=O)CCNC(=O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CNC(=O)CCNC(=O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)=N\OCC(=O)NCc1ccc(CNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1
• InChI: InChI=1S/C63H100N12O29S/c1-32(75-101-26-48(87)68-19-34-9-7-33(8-10-34)18-67-40(79)5-3-2-4-39-49-35(27-105-39)73-62(97)74-49)6-11-41(80)69-28-63(29-70-42(81)12-15-64-45(84)23-98-59-56(94)53(91)50(88)36(20-76)102-59,30-71-43(82)13-16-65-46(85)24-99-60-57(95)54(92)51(89)37(21-77)103-60)31-72-44(83)14-17-66-47(86)25-100-61-58(96)55(93)52(90)38(22-78)104-61/h7-10,35-39,49-61,76-78,88-96H,2-6,11-31H2,1H3,(H,64,84)(H,65,85)(H,66,86)(H,67,79)(H,68,87)(H,69,80)(H,70,81)(H,71,82)(H,72,83)(H2,73,74,97)/b75-32+/t35-,36+,37+,38+,39-,49-,50-,51+,52+,53-,54-,55-,56+,57+,58?,59+,60+,61+,63?/m0/s1
• InChIKey: JKELYICHDZBOHM-MHOMSKAYSA-N
• XLogP: -10.76
• TPSA: 622.76 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 31
• Rotatable Bonds: 44
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1521.61
LogP ≤ 5	-10.76
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[2-[[4-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]phenyl]methylamino]-2-oxoethoxy]imino-N-[3-[3-[[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoylamino]-2-[[3-[[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoylamino]methyl]-2-[[3-[[2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoylamino]methyl]propyl]pentanamide?

The IUPAC name of (4E)-4-[2-[[4-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]phenyl]methylamino]-2-oxoethoxy]imino-N-[3-[3-[[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoylamino]-2-[[3-[[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoylamino]methyl]-2-[[3-[[2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoylamino]methyl]propyl]pentanamide (CID 177408467) is (4E)-4-[2-[[4-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]phenyl]methylamino]-2-oxoethoxy]imino-N-[3-[3-[[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoylamino]-2-[[3-[[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoylamino]methyl]-2-[[3-[[2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoylamino]methyl]propyl]pentanamide.

What is the SMILES notation for (4E)-4-[2-[[4-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]phenyl]methylamino]-2-oxoethoxy]imino-N-[3-[3-[[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoylamino]-2-[[3-[[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoylamino]methyl]-2-[[3-[[2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoylamino]methyl]propyl]pentanamide?

The canonical SMILES for (4E)-4-[2-[[4-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]phenyl]methylamino]-2-oxoethoxy]imino-N-[3-[3-[[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoylamino]-2-[[3-[[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoylamino]methyl]-2-[[3-[[2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoylamino]methyl]propyl]pentanamide is C/C(CCC(=O)NCC(CNC(=O)CCNC(=O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)C1O)(CNC(=O)CCNC(=O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CNC(=O)CCNC(=O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)=N\OCC(=O)NCc1ccc(CNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1.

What is the InChIKey of (4E)-4-[2-[[4-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]phenyl]methylamino]-2-oxoethoxy]imino-N-[3-[3-[[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoylamino]-2-[[3-[[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoylamino]methyl]-2-[[3-[[2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoylamino]methyl]propyl]pentanamide?

The InChIKey is JKELYICHDZBOHM-MHOMSKAYSA-N. The full InChI is InChI=1S/C63H100N12O29S/c1-32(75-101-26-48(87)68-19-34-9-7-33(8-10-34)18-67-40(79)5-3-2-4-39-49-35(27-105-39)73-62(97)74-49)6-11-41(80)69-28-63(29-70-42(81)12-15-64-45(84)23-98-59-56(94)53(91)50(88)36(20-76)102-59,30-71-43(82)13-16-65-46(85)24-99-60-57(95)54(92)51(89)37(21-77)103-60)31-72-44(83)14-17-66-47(86)25-100-61-58(96)55(93)52(90)38(22-78)104-61/h7-10,35-39,49-61,76-78,88-96H,2-6,11-31H2,1H3,(H,64,84)(H,65,85)(H,66,86)(H,67,79)(H,68,87)(H,69,80)(H,70,81)(H,71,82)(H,72,83)(H2,73,74,97)/b75-32+/t35-,36+,37+,38+,39-,49-,50-,51+,52+,53-,54-,55-,56+,57+,58?,59+,60+,61+,63?/m0/s1.

What are the key properties of (4E)-4-[2-[[4-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]phenyl]methylamino]-2-oxoethoxy]imino-N-[3-[3-[[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoylamino]-2-[[3-[[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoylamino]methyl]-2-[[3-[[2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoylamino]methyl]propyl]pentanamide?

(4E)-4-[2-[[4-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]phenyl]methylamino]-2-oxoethoxy]imino-N-[3-[3-[[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoylamino]-2-[[3-[[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoylamino]methyl]-2-[[3-[[2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoylamino]methyl]propyl]pentanamide has a molecular weight of 1521.61 g/mol, XLogP of -10.76, 44 rotatable bonds, 23 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[2-[[4-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]phenyl]methylamino]-2-oxoethoxy]imino-N-[3-[3-[[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoylamino]-2-[[3-[[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoylamino]methyl]-2-[[3-[[2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]propanoylamino]methyl]propyl]pentanamide is sourced from PubChem (CID 177408467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).