[5-[6-(5-amino-6-methoxy-3-pyridinyl)quinolin-4-yl]-2-pyridinyl]methyl 4-[[2-[[2-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyacetyl]amino]-3-[2-[4-(4-iodophenyl)butanoylamino]ethylamino]-3-oxopropyl]disulfanyl]butanoate

C59H58F2IN11O9S2 — CID 165129537

About [5-[6-(5-amino-6-methoxy-3-pyridinyl)quinolin-4-yl]-2-pyridinyl]methyl 4-[[2-[[2-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyacetyl]amino]-3-[2-[4-(4-iodophenyl)butanoylamino]ethylamino]-3-oxopropyl]disulfanyl]butanoate

[5-[6-(5-amino-6-methoxy-3-pyridinyl)quinolin-4-yl]-2-pyridinyl]methyl 4-[[2-[[2-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyacetyl]amino]-3-[2-[4-(4-iodophenyl)butanoylamino]ethylamino]-3-oxopropyl]disulfanyl]butanoate (PubChem CID 165129537) has the molecular formula C59H58F2IN11O9S2 and a molecular weight of 1294.21 g/mol. Its IUPAC name is [5-[6-(5-amino-6-methoxy-3-pyridinyl)quinolin-4-yl]-2-pyridinyl]methyl 4-[[2-[[2-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyacetyl]amino]-3-[2-[4-(4-iodophenyl)butanoylamino]ethylamino]-3-oxopropyl]disulfanyl]butanoate.

Molecular Properties

• Compound Name: [5-[6-(5-amino-6-methoxy-3-pyridinyl)quinolin-4-yl]-2-pyridinyl]methyl 4-[[2-[[2-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyacetyl]amino]-3-[2-[4-(4-iodophenyl)butanoylamino]ethylamino]-3-oxopropyl]disulfanyl]butanoate
• PubChem CID: 165129537
• Molecular Formula: C59H58F2IN11O9S2
• Molecular Weight: 1294.21 g/mol
• Exact Mass: 1293.29
• IUPAC Name: [5-[6-(5-amino-6-methoxy-3-pyridinyl)quinolin-4-yl]-2-pyridinyl]methyl 4-[[2-[[2-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyacetyl]amino]-3-[2-[4-(4-iodophenyl)butanoylamino]ethylamino]-3-oxopropyl]disulfanyl]butanoate
• SMILES: COc1ncc(-c2ccc3nccc(-c4ccc(COC(=O)CCCSSCC(NC(=O)COc5ccc6nccc(C(=O)NCC(=O)N7CC(F)(F)C[C@H]7C#N)c6c5)C(=O)NCCNC(=O)CCCc5ccc(I)cc5)nc4)c3c2)cc1N
• InChI: InChI=1S/C59H58F2IN11O9S2/c1-80-58-48(64)25-39(30-71-58)37-10-15-49-46(24-37)44(17-19-65-49)38-9-13-41(69-29-38)32-82-55(77)6-3-23-83-84-34-51(57(79)68-22-21-67-52(74)5-2-4-36-7-11-40(62)12-8-36)72-53(75)33-81-43-14-16-50-47(26-43)45(18-20-66-50)56(78)70-31-54(76)73-35-59(60,61)27-42(73)28-63/h7-20,24-26,29-30,42,51H,2-6,21-23,27,31-35,64H2,1H3,(H,67,74)(H,68,79)(H,70,78)(H,72,75)/t42-,51?/m0/s1
• InChIKey: DEMIEPNHQKLBQU-DUSAGWQGSA-N
• XLogP: 7.62
• TPSA: 282.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 27
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1294.21
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[6-(5-amino-6-methoxy-3-pyridinyl)quinolin-4-yl]-2-pyridinyl]methyl 4-[[2-[[2-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyacetyl]amino]-3-[2-[4-(4-iodophenyl)butanoylamino]ethylamino]-3-oxopropyl]disulfanyl]butanoate?

The IUPAC name of [5-[6-(5-amino-6-methoxy-3-pyridinyl)quinolin-4-yl]-2-pyridinyl]methyl 4-[[2-[[2-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyacetyl]amino]-3-[2-[4-(4-iodophenyl)butanoylamino]ethylamino]-3-oxopropyl]disulfanyl]butanoate (CID 165129537) is [5-[6-(5-amino-6-methoxy-3-pyridinyl)quinolin-4-yl]-2-pyridinyl]methyl 4-[[2-[[2-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyacetyl]amino]-3-[2-[4-(4-iodophenyl)butanoylamino]ethylamino]-3-oxopropyl]disulfanyl]butanoate.

What is the SMILES notation for [5-[6-(5-amino-6-methoxy-3-pyridinyl)quinolin-4-yl]-2-pyridinyl]methyl 4-[[2-[[2-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyacetyl]amino]-3-[2-[4-(4-iodophenyl)butanoylamino]ethylamino]-3-oxopropyl]disulfanyl]butanoate?

The canonical SMILES for [5-[6-(5-amino-6-methoxy-3-pyridinyl)quinolin-4-yl]-2-pyridinyl]methyl 4-[[2-[[2-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyacetyl]amino]-3-[2-[4-(4-iodophenyl)butanoylamino]ethylamino]-3-oxopropyl]disulfanyl]butanoate is COc1ncc(-c2ccc3nccc(-c4ccc(COC(=O)CCCSSCC(NC(=O)COc5ccc6nccc(C(=O)NCC(=O)N7CC(F)(F)C[C@H]7C#N)c6c5)C(=O)NCCNC(=O)CCCc5ccc(I)cc5)nc4)c3c2)cc1N.

What is the InChIKey of [5-[6-(5-amino-6-methoxy-3-pyridinyl)quinolin-4-yl]-2-pyridinyl]methyl 4-[[2-[[2-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyacetyl]amino]-3-[2-[4-(4-iodophenyl)butanoylamino]ethylamino]-3-oxopropyl]disulfanyl]butanoate?

The InChIKey is DEMIEPNHQKLBQU-DUSAGWQGSA-N. The full InChI is InChI=1S/C59H58F2IN11O9S2/c1-80-58-48(64)25-39(30-71-58)37-10-15-49-46(24-37)44(17-19-65-49)38-9-13-41(69-29-38)32-82-55(77)6-3-23-83-84-34-51(57(79)68-22-21-67-52(74)5-2-4-36-7-11-40(62)12-8-36)72-53(75)33-81-43-14-16-50-47(26-43)45(18-20-66-50)56(78)70-31-54(76)73-35-59(60,61)27-42(73)28-63/h7-20,24-26,29-30,42,51H,2-6,21-23,27,31-35,64H2,1H3,(H,67,74)(H,68,79)(H,70,78)(H,72,75)/t42-,51?/m0/s1.

What are the key properties of [5-[6-(5-amino-6-methoxy-3-pyridinyl)quinolin-4-yl]-2-pyridinyl]methyl 4-[[2-[[2-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyacetyl]amino]-3-[2-[4-(4-iodophenyl)butanoylamino]ethylamino]-3-oxopropyl]disulfanyl]butanoate?

[5-[6-(5-amino-6-methoxy-3-pyridinyl)quinolin-4-yl]-2-pyridinyl]methyl 4-[[2-[[2-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyacetyl]amino]-3-[2-[4-(4-iodophenyl)butanoylamino]ethylamino]-3-oxopropyl]disulfanyl]butanoate has a molecular weight of 1294.21 g/mol, XLogP of 7.62, 27 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[6-(5-amino-6-methoxy-3-pyridinyl)quinolin-4-yl]-2-pyridinyl]methyl 4-[[2-[[2-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyacetyl]amino]-3-[2-[4-(4-iodophenyl)butanoylamino]ethylamino]-3-oxopropyl]disulfanyl]butanoate is sourced from PubChem (CID 165129537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).