(2S)-6-[5-[(3aS,6aR)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-[[2-[[2-[[2-[[2-[[2-[acetyl(4-aminobutyl)amino]acetyl]-(4-aminobutyl)amino]acetyl]-(4-aminobutyl)amino]acetyl]-(4-aminobutyl)amino]acetyl]-(4-aminobutyl)amino]acetyl]amino]hexanamide

C49H93N15O8S — CID 59557287

About (2S)-6-[5-[(3aS,6aR)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-[[2-[[2-[[2-[[2-[[2-[acetyl(4-aminobutyl)amino]acetyl]-(4-aminobutyl)amino]acetyl]-(4-aminobutyl)amino]acetyl]-(4-aminobutyl)amino]acetyl]-(4-aminobutyl)amino]acetyl]amino]hexanamide

(2S)-6-[5-[(3aS,6aR)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-[[2-[[2-[[2-[[2-[[2-[acetyl(4-aminobutyl)amino]acetyl]-(4-aminobutyl)amino]acetyl]-(4-aminobutyl)amino]acetyl]-(4-aminobutyl)amino]acetyl]-(4-aminobutyl)amino]acetyl]amino]hexanamide (PubChem CID 59557287) has the molecular formula C49H93N15O8S and a molecular weight of 1052.45 g/mol. Its IUPAC name is (2S)-6-[5-[(3aS,6aR)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-[[2-[[2-[[2-[[2-[[2-[acetyl(4-aminobutyl)amino]acetyl]-(4-aminobutyl)amino]acetyl]-(4-aminobutyl)amino]acetyl]-(4-aminobutyl)amino]acetyl]-(4-aminobutyl)amino]acetyl]amino]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-[5-[(3aS,6aR)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-[[2-[[2-[[2-[[2-[[2-[acetyl(4-aminobutyl)amino]acetyl]-(4-aminobutyl)amino]acetyl]-(4-aminobutyl)amino]acetyl]-(4-aminobutyl)amino]acetyl]-(4-aminobutyl)amino]acetyl]amino]hexanamide
• PubChem CID: 59557287
• Molecular Formula: C49H93N15O8S
• Molecular Weight: 1052.45 g/mol
• Exact Mass: 1051.71
• IUPAC Name: (2S)-6-[5-[(3aS,6aR)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-[[2-[[2-[[2-[[2-[[2-[acetyl(4-aminobutyl)amino]acetyl]-(4-aminobutyl)amino]acetyl]-(4-aminobutyl)amino]acetyl]-(4-aminobutyl)amino]acetyl]-(4-aminobutyl)amino]acetyl]amino]hexanamide
• SMILES: C=C1N[C@H]2CSC(CCCCC(=O)NCCCC[C@H](NC(=O)CN(CCCCN)C(=O)CN(CCCCN)C(=O)CN(CCCCN)C(=O)CN(CCCCN)C(=O)CN(CCCCN)C(C)=O)C(N)=O)[C@H]2N1
• InChI: InChI=1S/C49H93N15O8S/c1-37-57-40-36-73-41(48(40)58-37)18-3-4-19-42(66)56-25-11-5-17-39(49(55)72)59-43(67)31-61(27-13-7-21-51)45(69)33-63(29-15-9-23-53)47(71)35-64(30-16-10-24-54)46(70)34-62(28-14-8-22-52)44(68)32-60(38(2)65)26-12-6-20-50/h39-41,48,57-58H,1,3-36,50-54H2,2H3,(H2,55,72)(H,56,66)(H,59,67)/t39-,40-,41?,48-/m0/s1
• InChIKey: VWQLZUUSKPTKDX-NMULFAPPSA-N
• XLogP: -1.82
• TPSA: 357.00 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 42
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1052.45
LogP ≤ 5	-1.82
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[5-[(3aS,6aR)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-[[2-[[2-[[2-[[2-[[2-[acetyl(4-aminobutyl)amino]acetyl]-(4-aminobutyl)amino]acetyl]-(4-aminobutyl)amino]acetyl]-(4-aminobutyl)amino]acetyl]-(4-aminobutyl)amino]acetyl]amino]hexanamide?

The IUPAC name of (2S)-6-[5-[(3aS,6aR)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-[[2-[[2-[[2-[[2-[[2-[acetyl(4-aminobutyl)amino]acetyl]-(4-aminobutyl)amino]acetyl]-(4-aminobutyl)amino]acetyl]-(4-aminobutyl)amino]acetyl]-(4-aminobutyl)amino]acetyl]amino]hexanamide (CID 59557287) is (2S)-6-[5-[(3aS,6aR)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-[[2-[[2-[[2-[[2-[[2-[acetyl(4-aminobutyl)amino]acetyl]-(4-aminobutyl)amino]acetyl]-(4-aminobutyl)amino]acetyl]-(4-aminobutyl)amino]acetyl]-(4-aminobutyl)amino]acetyl]amino]hexanamide.

What is the SMILES notation for (2S)-6-[5-[(3aS,6aR)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-[[2-[[2-[[2-[[2-[[2-[acetyl(4-aminobutyl)amino]acetyl]-(4-aminobutyl)amino]acetyl]-(4-aminobutyl)amino]acetyl]-(4-aminobutyl)amino]acetyl]-(4-aminobutyl)amino]acetyl]amino]hexanamide?

The canonical SMILES for (2S)-6-[5-[(3aS,6aR)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-[[2-[[2-[[2-[[2-[[2-[acetyl(4-aminobutyl)amino]acetyl]-(4-aminobutyl)amino]acetyl]-(4-aminobutyl)amino]acetyl]-(4-aminobutyl)amino]acetyl]-(4-aminobutyl)amino]acetyl]amino]hexanamide is C=C1N[C@H]2CSC(CCCCC(=O)NCCCC[C@H](NC(=O)CN(CCCCN)C(=O)CN(CCCCN)C(=O)CN(CCCCN)C(=O)CN(CCCCN)C(=O)CN(CCCCN)C(C)=O)C(N)=O)[C@H]2N1.

What is the InChIKey of (2S)-6-[5-[(3aS,6aR)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-[[2-[[2-[[2-[[2-[[2-[acetyl(4-aminobutyl)amino]acetyl]-(4-aminobutyl)amino]acetyl]-(4-aminobutyl)amino]acetyl]-(4-aminobutyl)amino]acetyl]-(4-aminobutyl)amino]acetyl]amino]hexanamide?

The InChIKey is VWQLZUUSKPTKDX-NMULFAPPSA-N. The full InChI is InChI=1S/C49H93N15O8S/c1-37-57-40-36-73-41(48(40)58-37)18-3-4-19-42(66)56-25-11-5-17-39(49(55)72)59-43(67)31-61(27-13-7-21-51)45(69)33-63(29-15-9-23-53)47(71)35-64(30-16-10-24-54)46(70)34-62(28-14-8-22-52)44(68)32-60(38(2)65)26-12-6-20-50/h39-41,48,57-58H,1,3-36,50-54H2,2H3,(H2,55,72)(H,56,66)(H,59,67)/t39-,40-,41?,48-/m0/s1.

What are the key properties of (2S)-6-[5-[(3aS,6aR)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-[[2-[[2-[[2-[[2-[[2-[acetyl(4-aminobutyl)amino]acetyl]-(4-aminobutyl)amino]acetyl]-(4-aminobutyl)amino]acetyl]-(4-aminobutyl)amino]acetyl]-(4-aminobutyl)amino]acetyl]amino]hexanamide?

(2S)-6-[5-[(3aS,6aR)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-[[2-[[2-[[2-[[2-[[2-[acetyl(4-aminobutyl)amino]acetyl]-(4-aminobutyl)amino]acetyl]-(4-aminobutyl)amino]acetyl]-(4-aminobutyl)amino]acetyl]-(4-aminobutyl)amino]acetyl]amino]hexanamide has a molecular weight of 1052.45 g/mol, XLogP of -1.82, 42 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-[5-[(3aS,6aR)-2-methylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-[[2-[[2-[[2-[[2-[[2-[acetyl(4-aminobutyl)amino]acetyl]-(4-aminobutyl)amino]acetyl]-(4-aminobutyl)amino]acetyl]-(4-aminobutyl)amino]acetyl]-(4-aminobutyl)amino]acetyl]amino]hexanamide is sourced from PubChem (CID 59557287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).