N-[3-hydroxy-1-[[1-[[3-hydroxy-1-[[3-hydroxy-1-[[3-hydroxy-1-[[3-hydroxy-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

C32H54N10O14S — CID 118017530

About N-[3-hydroxy-1-[[1-[[3-hydroxy-1-[[3-hydroxy-1-[[3-hydroxy-1-[[3-hydroxy-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

N-[3-hydroxy-1-[[1-[[3-hydroxy-1-[[3-hydroxy-1-[[3-hydroxy-1-[[3-hydroxy-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (PubChem CID 118017530) has the molecular formula C32H54N10O14S and a molecular weight of 834.91 g/mol. Its IUPAC name is N-[3-hydroxy-1-[[1-[[3-hydroxy-1-[[3-hydroxy-1-[[3-hydroxy-1-[[3-hydroxy-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide.

Molecular Properties

• Compound Name: N-[3-hydroxy-1-[[1-[[3-hydroxy-1-[[3-hydroxy-1-[[3-hydroxy-1-[[3-hydroxy-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
• PubChem CID: 118017530
• Molecular Formula: C32H54N10O14S
• Molecular Weight: 834.91 g/mol
• Exact Mass: 834.35
• IUPAC Name: N-[3-hydroxy-1-[[1-[[3-hydroxy-1-[[3-hydroxy-1-[[3-hydroxy-1-[[3-hydroxy-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
• SMILES: CNC(=O)CNC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(NC(=O)C(C)NC(=O)C(CO)NC(=O)CCCCC1SCC2NC(=O)NC21)C(C)O
• InChI: InChI=1S/C32H54N10O14S/c1-14(35-28(52)17(10-44)36-22(48)7-5-4-6-21-25-20(13-57-21)40-32(56)42-25)26(50)41-24(15(2)47)31(55)39-19(12-46)30(54)38-18(11-45)29(53)37-16(9-43)27(51)34-8-23(49)33-3/h14-21,24-25,43-47H,4-13H2,1-3H3,(H,33,49)(H,34,51)(H,35,52)(H,36,48)(H,37,53)(H,38,54)(H,39,55)(H,41,50)(H2,40,42,56)
• InChIKey: UBNSMYGEYBEBAM-UHFFFAOYSA-N
• XLogP: -8.15
• TPSA: 375.08 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 15
• Rotatable Bonds: 24
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	834.91
LogP ≤ 5	-8.15
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-1-[[1-[[3-hydroxy-1-[[3-hydroxy-1-[[3-hydroxy-1-[[3-hydroxy-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

The IUPAC name of N-[3-hydroxy-1-[[1-[[3-hydroxy-1-[[3-hydroxy-1-[[3-hydroxy-1-[[3-hydroxy-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (CID 118017530) is N-[3-hydroxy-1-[[1-[[3-hydroxy-1-[[3-hydroxy-1-[[3-hydroxy-1-[[3-hydroxy-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide.

What is the SMILES notation for N-[3-hydroxy-1-[[1-[[3-hydroxy-1-[[3-hydroxy-1-[[3-hydroxy-1-[[3-hydroxy-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

The canonical SMILES for N-[3-hydroxy-1-[[1-[[3-hydroxy-1-[[3-hydroxy-1-[[3-hydroxy-1-[[3-hydroxy-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide is CNC(=O)CNC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(NC(=O)C(C)NC(=O)C(CO)NC(=O)CCCCC1SCC2NC(=O)NC21)C(C)O.

What is the InChIKey of N-[3-hydroxy-1-[[1-[[3-hydroxy-1-[[3-hydroxy-1-[[3-hydroxy-1-[[3-hydroxy-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

The InChIKey is UBNSMYGEYBEBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54N10O14S/c1-14(35-28(52)17(10-44)36-22(48)7-5-4-6-21-25-20(13-57-21)40-32(56)42-25)26(50)41-24(15(2)47)31(55)39-19(12-46)30(54)38-18(11-45)29(53)37-16(9-43)27(51)34-8-23(49)33-3/h14-21,24-25,43-47H,4-13H2,1-3H3,(H,33,49)(H,34,51)(H,35,52)(H,36,48)(H,37,53)(H,38,54)(H,39,55)(H,41,50)(H2,40,42,56).

What are the key properties of N-[3-hydroxy-1-[[1-[[3-hydroxy-1-[[3-hydroxy-1-[[3-hydroxy-1-[[3-hydroxy-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

N-[3-hydroxy-1-[[1-[[3-hydroxy-1-[[3-hydroxy-1-[[3-hydroxy-1-[[3-hydroxy-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide has a molecular weight of 834.91 g/mol, XLogP of -8.15, 24 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-hydroxy-1-[[1-[[3-hydroxy-1-[[3-hydroxy-1-[[3-hydroxy-1-[[3-hydroxy-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide is sourced from PubChem (CID 118017530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).