[4-[2-[[2-[[4-[2-[2-[2-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-6-aminohexanoyl]amino]-3-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-oxopropyl]-2-(fluoromethyl)phenyl] dihydrogen phosphate

C42H69FN9O13PS — CID 59620880

About [4-[2-[[2-[[4-[2-[2-[2-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-6-aminohexanoyl]amino]-3-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-oxopropyl]-2-(fluoromethyl)phenyl] dihydrogen phosphate

[4-[2-[[2-[[4-[2-[2-[2-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-6-aminohexanoyl]amino]-3-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-oxopropyl]-2-(fluoromethyl)phenyl] dihydrogen phosphate (PubChem CID 59620880) has the molecular formula C42H69FN9O13PS and a molecular weight of 990.10 g/mol. Its IUPAC name is [4-[2-[[2-[[4-[2-[2-[2-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-6-aminohexanoyl]amino]-3-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-oxopropyl]-2-(fluoromethyl)phenyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [4-[2-[[2-[[4-[2-[2-[2-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-6-aminohexanoyl]amino]-3-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-oxopropyl]-2-(fluoromethyl)phenyl] dihydrogen phosphate
• PubChem CID: 59620880
• Molecular Formula: C42H69FN9O13PS
• Molecular Weight: 990.10 g/mol
• Exact Mass: 989.45
• IUPAC Name: [4-[2-[[2-[[4-[2-[2-[2-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-6-aminohexanoyl]amino]-3-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-oxopropyl]-2-(fluoromethyl)phenyl] dihydrogen phosphate
• SMILES: CC(C)CC(NC(=O)C(Cc1ccc(OP(=O)(O)O)c(CF)c1)NC(=O)C(CCCCN)NC(=O)CCC(=O)NCCOCCOCCNC(=O)CCCCC1SC[C@H]2NC(=O)N[C@@H]12)C(N)=O
• InChI: InChI=1S/C42H69FN9O13PS/c1-26(2)21-30(39(45)56)49-41(58)31(23-27-10-11-33(28(22-27)24-43)65-66(60,61)62)50-40(57)29(7-5-6-14-44)48-37(55)13-12-36(54)47-16-18-64-20-19-63-17-15-46-35(53)9-4-3-8-34-38-32(25-67-34)51-42(59)52-38/h10-11,22,26,29-32,34,38H,3-9,12-21,23-25,44H2,1-2H3,(H2,45,56)(H,46,53)(H,47,54)(H,48,55)(H,49,58)(H,50,57)(H2,51,52,59)(H2,60,61,62)/t29?,30?,31?,32-,34?,38-/m1/s1
• InChIKey: KBDVWZCDMMPALT-VCAWHYECSA-N
• XLogP: 0.06
• TPSA: 340.96 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 34
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	990.10
LogP ≤ 5	0.06
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[2-[[4-[2-[2-[2-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-6-aminohexanoyl]amino]-3-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-oxopropyl]-2-(fluoromethyl)phenyl] dihydrogen phosphate?

The IUPAC name of [4-[2-[[2-[[4-[2-[2-[2-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-6-aminohexanoyl]amino]-3-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-oxopropyl]-2-(fluoromethyl)phenyl] dihydrogen phosphate (CID 59620880) is [4-[2-[[2-[[4-[2-[2-[2-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-6-aminohexanoyl]amino]-3-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-oxopropyl]-2-(fluoromethyl)phenyl] dihydrogen phosphate.

What is the SMILES notation for [4-[2-[[2-[[4-[2-[2-[2-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-6-aminohexanoyl]amino]-3-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-oxopropyl]-2-(fluoromethyl)phenyl] dihydrogen phosphate?

The canonical SMILES for [4-[2-[[2-[[4-[2-[2-[2-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-6-aminohexanoyl]amino]-3-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-oxopropyl]-2-(fluoromethyl)phenyl] dihydrogen phosphate is CC(C)CC(NC(=O)C(Cc1ccc(OP(=O)(O)O)c(CF)c1)NC(=O)C(CCCCN)NC(=O)CCC(=O)NCCOCCOCCNC(=O)CCCCC1SC[C@H]2NC(=O)N[C@@H]12)C(N)=O.

What is the InChIKey of [4-[2-[[2-[[4-[2-[2-[2-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-6-aminohexanoyl]amino]-3-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-oxopropyl]-2-(fluoromethyl)phenyl] dihydrogen phosphate?

The InChIKey is KBDVWZCDMMPALT-VCAWHYECSA-N. The full InChI is InChI=1S/C42H69FN9O13PS/c1-26(2)21-30(39(45)56)49-41(58)31(23-27-10-11-33(28(22-27)24-43)65-66(60,61)62)50-40(57)29(7-5-6-14-44)48-37(55)13-12-36(54)47-16-18-64-20-19-63-17-15-46-35(53)9-4-3-8-34-38-32(25-67-34)51-42(59)52-38/h10-11,22,26,29-32,34,38H,3-9,12-21,23-25,44H2,1-2H3,(H2,45,56)(H,46,53)(H,47,54)(H,48,55)(H,49,58)(H,50,57)(H2,51,52,59)(H2,60,61,62)/t29?,30?,31?,32-,34?,38-/m1/s1.

What are the key properties of [4-[2-[[2-[[4-[2-[2-[2-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-6-aminohexanoyl]amino]-3-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-oxopropyl]-2-(fluoromethyl)phenyl] dihydrogen phosphate?

[4-[2-[[2-[[4-[2-[2-[2-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-6-aminohexanoyl]amino]-3-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-oxopropyl]-2-(fluoromethyl)phenyl] dihydrogen phosphate has a molecular weight of 990.10 g/mol, XLogP of 0.06, 34 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[[2-[[4-[2-[2-[2-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-6-aminohexanoyl]amino]-3-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-oxopropyl]-2-(fluoromethyl)phenyl] dihydrogen phosphate is sourced from PubChem (CID 59620880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).