3,5-bis[[12-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-8-oxododecanoyl]amino]benzoic acid;(2,5-dioxopyrrolidin-1-yl) 5-[(3aS,4S,6aR)-2-[(2,2,2-trifluoroacetyl)amino]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate;ethyl 3,5-bis(6-aminohexanoylamino)benzoate;methane

C79H119F3N16O15S3 — CID 161209251

About 3,5-bis[[12-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-8-oxododecanoyl]amino]benzoic acid;(2,5-dioxopyrrolidin-1-yl) 5-[(3aS,4S,6aR)-2-[(2,2,2-trifluoroacetyl)amino]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate;ethyl 3,5-bis(6-aminohexanoylamino)benzoate;methane

3,5-bis[[12-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-8-oxododecanoyl]amino]benzoic acid;(2,5-dioxopyrrolidin-1-yl) 5-[(3aS,4S,6aR)-2-[(2,2,2-trifluoroacetyl)amino]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate;ethyl 3,5-bis(6-aminohexanoylamino)benzoate;methane (PubChem CID 161209251) has the molecular formula C79H119F3N16O15S3 and a molecular weight of 1686.11 g/mol. Its IUPAC name is 3,5-bis[[12-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-8-oxododecanoyl]amino]benzoic acid;(2,5-dioxopyrrolidin-1-yl) 5-[(3aS,4S,6aR)-2-[(2,2,2-trifluoroacetyl)amino]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate;ethyl 3,5-bis(6-aminohexanoylamino)benzoate;methane.

Molecular Properties

• Compound Name: 3,5-bis[[12-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-8-oxododecanoyl]amino]benzoic acid;(2,5-dioxopyrrolidin-1-yl) 5-[(3aS,4S,6aR)-2-[(2,2,2-trifluoroacetyl)amino]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate;ethyl 3,5-bis(6-aminohexanoylamino)benzoate;methane
• PubChem CID: 161209251
• Molecular Formula: C79H119F3N16O15S3
• Molecular Weight: 1686.11 g/mol
• Exact Mass: 1684.82
• IUPAC Name: 3,5-bis[[12-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-8-oxododecanoyl]amino]benzoic acid;(2,5-dioxopyrrolidin-1-yl) 5-[(3aS,4S,6aR)-2-[(2,2,2-trifluoroacetyl)amino]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate;ethyl 3,5-bis(6-aminohexanoylamino)benzoate;methane
• SMILES: C.CCOC(=O)c1cc(NC(=O)CCCCCN)cc(NC(=O)CCCCCN)c1.NC1=N[C@H]2[C@H](CS[C@H]2CCCCC(=O)CCCCCCC(=O)Nc2cc(NC(=O)CCCCCCC(=O)CCCC[C@@H]3SC[C@@H]4NC(N)=N[C@@H]43)cc(C(=O)O)c2)N1.O=C(CCCC[C@@H]1SC[C@@H]2NC(NC(=O)C(F)(F)F)=N[C@@H]21)ON1C(=O)CCC1=O
• InChI: InChI=1S/C41H62N8O6S2.C21H34N4O4.C16H19F3N4O5S.CH4/c42-40-46-31-24-56-33(37(31)48-40)17-11-9-15-29(50)13-5-1-3-7-19-35(52)44-27-21-26(39(54)55)22-28(23-27)45-36(53)20-8-4-2-6-14-30(51)16-10-12-18-34-38-32(25-57-34)47-41(43)49-38;1-2-29-21(28)16-13-17(24-19(26)9-5-3-7-11-22)15-18(14-16)25-20(27)10-6-4-8-12-23;17-16(18,19)14(27)22-15-20-8-7-29-9(13(8)21-15)3-1-2-4-12(26)28-23-10(24)5-6-11(23)25;/h21-23,31-34,37-38H,1-20,24-25H2,(H,44,52)(H,45,53)(H,54,55)(H3,42,46,48)(H3,43,47,49);13-15H,2-12,22-23H2,1H3,(H,24,26)(H,25,27);8-9,13H,1-7H2,(H2,20,21,22,27);1H4/t31-,32-,33-,34-,37-,38-;;8-,9-,13-;/m0.0./s1
• InChIKey: UVZZXXGWLPDEKU-AVHFDCOTSA-N
• XLogP: 9.80
• TPSA: 484.17 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 27
• Rotatable Bonds: 47
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1686.11
LogP ≤ 5	9.80
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[[12-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-8-oxododecanoyl]amino]benzoic acid;(2,5-dioxopyrrolidin-1-yl) 5-[(3aS,4S,6aR)-2-[(2,2,2-trifluoroacetyl)amino]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate;ethyl 3,5-bis(6-aminohexanoylamino)benzoate;methane?

The IUPAC name of 3,5-bis[[12-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-8-oxododecanoyl]amino]benzoic acid;(2,5-dioxopyrrolidin-1-yl) 5-[(3aS,4S,6aR)-2-[(2,2,2-trifluoroacetyl)amino]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate;ethyl 3,5-bis(6-aminohexanoylamino)benzoate;methane (CID 161209251) is 3,5-bis[[12-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-8-oxododecanoyl]amino]benzoic acid;(2,5-dioxopyrrolidin-1-yl) 5-[(3aS,4S,6aR)-2-[(2,2,2-trifluoroacetyl)amino]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate;ethyl 3,5-bis(6-aminohexanoylamino)benzoate;methane.

What is the SMILES notation for 3,5-bis[[12-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-8-oxododecanoyl]amino]benzoic acid;(2,5-dioxopyrrolidin-1-yl) 5-[(3aS,4S,6aR)-2-[(2,2,2-trifluoroacetyl)amino]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate;ethyl 3,5-bis(6-aminohexanoylamino)benzoate;methane?

The canonical SMILES for 3,5-bis[[12-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-8-oxododecanoyl]amino]benzoic acid;(2,5-dioxopyrrolidin-1-yl) 5-[(3aS,4S,6aR)-2-[(2,2,2-trifluoroacetyl)amino]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate;ethyl 3,5-bis(6-aminohexanoylamino)benzoate;methane is C.CCOC(=O)c1cc(NC(=O)CCCCCN)cc(NC(=O)CCCCCN)c1.NC1=N[C@H]2[C@H](CS[C@H]2CCCCC(=O)CCCCCCC(=O)Nc2cc(NC(=O)CCCCCCC(=O)CCCC[C@@H]3SC[C@@H]4NC(N)=N[C@@H]43)cc(C(=O)O)c2)N1.O=C(CCCC[C@@H]1SC[C@@H]2NC(NC(=O)C(F)(F)F)=N[C@@H]21)ON1C(=O)CCC1=O.

What is the InChIKey of 3,5-bis[[12-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-8-oxododecanoyl]amino]benzoic acid;(2,5-dioxopyrrolidin-1-yl) 5-[(3aS,4S,6aR)-2-[(2,2,2-trifluoroacetyl)amino]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate;ethyl 3,5-bis(6-aminohexanoylamino)benzoate;methane?

The InChIKey is UVZZXXGWLPDEKU-AVHFDCOTSA-N. The full InChI is InChI=1S/C41H62N8O6S2.C21H34N4O4.C16H19F3N4O5S.CH4/c42-40-46-31-24-56-33(37(31)48-40)17-11-9-15-29(50)13-5-1-3-7-19-35(52)44-27-21-26(39(54)55)22-28(23-27)45-36(53)20-8-4-2-6-14-30(51)16-10-12-18-34-38-32(25-57-34)47-41(43)49-38;1-2-29-21(28)16-13-17(24-19(26)9-5-3-7-11-22)15-18(14-16)25-20(27)10-6-4-8-12-23;17-16(18,19)14(27)22-15-20-8-7-29-9(13(8)21-15)3-1-2-4-12(26)28-23-10(24)5-6-11(23)25;/h21-23,31-34,37-38H,1-20,24-25H2,(H,44,52)(H,45,53)(H,54,55)(H3,42,46,48)(H3,43,47,49);13-15H,2-12,22-23H2,1H3,(H,24,26)(H,25,27);8-9,13H,1-7H2,(H2,20,21,22,27);1H4/t31-,32-,33-,34-,37-,38-;;8-,9-,13-;/m0.0./s1.

What are the key properties of 3,5-bis[[12-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-8-oxododecanoyl]amino]benzoic acid;(2,5-dioxopyrrolidin-1-yl) 5-[(3aS,4S,6aR)-2-[(2,2,2-trifluoroacetyl)amino]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate;ethyl 3,5-bis(6-aminohexanoylamino)benzoate;methane?

3,5-bis[[12-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-8-oxododecanoyl]amino]benzoic acid;(2,5-dioxopyrrolidin-1-yl) 5-[(3aS,4S,6aR)-2-[(2,2,2-trifluoroacetyl)amino]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate;ethyl 3,5-bis(6-aminohexanoylamino)benzoate;methane has a molecular weight of 1686.11 g/mol, XLogP of 9.80, 47 rotatable bonds, 13 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-bis[[12-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]-8-oxododecanoyl]amino]benzoic acid;(2,5-dioxopyrrolidin-1-yl) 5-[(3aS,4S,6aR)-2-[(2,2,2-trifluoroacetyl)amino]-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate;ethyl 3,5-bis(6-aminohexanoylamino)benzoate;methane is sourced from PubChem (CID 161209251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).