2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyl]amino]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyl]amino]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide

C55H86N14O12S3 — CID 167294723

About 2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyl]amino]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyl]amino]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide

2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyl]amino]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyl]amino]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide (PubChem CID 167294723) has the molecular formula C55H86N14O12S3 and a molecular weight of 1231.58 g/mol. Its IUPAC name is 2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyl]amino]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyl]amino]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide.

Molecular Properties

• Compound Name: 2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyl]amino]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyl]amino]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide
• PubChem CID: 167294723
• Molecular Formula: C55H86N14O12S3
• Molecular Weight: 1231.58 g/mol
• Exact Mass: 1230.57
• IUPAC Name: 2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyl]amino]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyl]amino]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide
• SMILES: NC(=O)C(CCCCNC(=O)CCCCC1SCC2NC(=O)NC21)NC(=O)C(CCCCNC(=O)CCCCC1SCC2NC(=O)NC21)NC(=O)C(CCCCNC(=O)CCCCC1SCC2NC(=O)NC21)NC(=O)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C55H86N14O12S3/c56-50(76)32(13-7-10-25-57-41(70)19-4-1-16-38-47-35(29-82-38)63-53(79)66-47)61-52(78)34(15-9-12-27-59-43(72)21-6-3-18-40-49-37(31-84-40)65-55(81)68-49)62-51(77)33(60-44(73)24-28-69-45(74)22-23-46(69)75)14-8-11-26-58-42(71)20-5-2-17-39-48-36(30-83-39)64-54(80)67-48/h22-23,32-40,47-49H,1-21,24-31H2,(H2,56,76)(H,57,70)(H,58,71)(H,59,72)(H,60,73)(H,61,78)(H,62,77)(H2,63,66,79)(H2,64,67,80)(H2,65,68,81)
• InChIKey: NMQKFUXFKHJJFG-UHFFFAOYSA-N
• XLogP: 0.28
• TPSA: 378.46 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 15
• Rotatable Bonds: 39
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1231.58
LogP ≤ 5	0.28
H-Bond Donors ≤ 5	13
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyl]amino]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyl]amino]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide?

The IUPAC name of 2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyl]amino]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyl]amino]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide (CID 167294723) is 2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyl]amino]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyl]amino]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide.

What is the SMILES notation for 2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyl]amino]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyl]amino]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide?

The canonical SMILES for 2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyl]amino]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyl]amino]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide is NC(=O)C(CCCCNC(=O)CCCCC1SCC2NC(=O)NC21)NC(=O)C(CCCCNC(=O)CCCCC1SCC2NC(=O)NC21)NC(=O)C(CCCCNC(=O)CCCCC1SCC2NC(=O)NC21)NC(=O)CCN1C(=O)C=CC1=O.

What is the InChIKey of 2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyl]amino]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyl]amino]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide?

The InChIKey is NMQKFUXFKHJJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H86N14O12S3/c56-50(76)32(13-7-10-25-57-41(70)19-4-1-16-38-47-35(29-82-38)63-53(79)66-47)61-52(78)34(15-9-12-27-59-43(72)21-6-3-18-40-49-37(31-84-40)65-55(81)68-49)62-51(77)33(60-44(73)24-28-69-45(74)22-23-46(69)75)14-8-11-26-58-42(71)20-5-2-17-39-48-36(30-83-39)64-54(80)67-48/h22-23,32-40,47-49H,1-21,24-31H2,(H2,56,76)(H,57,70)(H,58,71)(H,59,72)(H,60,73)(H,61,78)(H,62,77)(H2,63,66,79)(H2,64,67,80)(H2,65,68,81).

What are the key properties of 2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyl]amino]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyl]amino]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide?

2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyl]amino]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyl]amino]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide has a molecular weight of 1231.58 g/mol, XLogP of 0.28, 39 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyl]amino]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoyl]amino]-6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide is sourced from PubChem (CID 167294723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).