[5-[6-(5-amino-6-methoxy-3-pyridinyl)quinolin-4-yl]-2-pyridinyl]methyl N-[2-[[2-[[4-[[4-[[1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoyl]amino]-3-[2-[4-(4-methylphenyl)butanoylamino]ethylamino]-3-oxopropyl]disulfanyl]ethyl]carbamate

C59H65F2N13O9S2 — CID 175623937

About [5-[6-(5-amino-6-methoxy-3-pyridinyl)quinolin-4-yl]-2-pyridinyl]methyl N-[2-[[2-[[4-[[4-[[1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoyl]amino]-3-[2-[4-(4-methylphenyl)butanoylamino]ethylamino]-3-oxopropyl]disulfanyl]ethyl]carbamate

[5-[6-(5-amino-6-methoxy-3-pyridinyl)quinolin-4-yl]-2-pyridinyl]methyl N-[2-[[2-[[4-[[4-[[1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoyl]amino]-3-[2-[4-(4-methylphenyl)butanoylamino]ethylamino]-3-oxopropyl]disulfanyl]ethyl]carbamate (PubChem CID 175623937) has the molecular formula C59H65F2N13O9S2 and a molecular weight of 1202.38 g/mol. Its IUPAC name is [5-[6-(5-amino-6-methoxy-3-pyridinyl)quinolin-4-yl]-2-pyridinyl]methyl N-[2-[[2-[[4-[[4-[[1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoyl]amino]-3-[2-[4-(4-methylphenyl)butanoylamino]ethylamino]-3-oxopropyl]disulfanyl]ethyl]carbamate.

Molecular Properties

• Compound Name: [5-[6-(5-amino-6-methoxy-3-pyridinyl)quinolin-4-yl]-2-pyridinyl]methyl N-[2-[[2-[[4-[[4-[[1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoyl]amino]-3-[2-[4-(4-methylphenyl)butanoylamino]ethylamino]-3-oxopropyl]disulfanyl]ethyl]carbamate
• PubChem CID: 175623937
• Molecular Formula: C59H65F2N13O9S2
• Molecular Weight: 1202.38 g/mol
• Exact Mass: 1201.44
• IUPAC Name: [5-[6-(5-amino-6-methoxy-3-pyridinyl)quinolin-4-yl]-2-pyridinyl]methyl N-[2-[[2-[[4-[[4-[[1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoyl]amino]-3-[2-[4-(4-methylphenyl)butanoylamino]ethylamino]-3-oxopropyl]disulfanyl]ethyl]carbamate
• SMILES: COc1ncc(-c2ccc3nccc(-c4ccc(COC(=O)NCCSSCC(NC(=O)CCC(=O)NCc5cc(C(=O)NC(C)C(=O)N6CC(F)(F)C[C@H]6C#N)ccn5)C(=O)NCCNC(=O)CCCc5ccc(C)cc5)nc4)c3c2)cc1N
• InChI: InChI=1S/C59H65F2N13O9S2/c1-36-7-9-38(10-8-36)5-4-6-51(75)66-21-22-67-55(79)50(73-53(77)16-15-52(76)70-32-44-25-40(17-19-64-44)54(78)72-37(2)57(80)74-35-59(60,61)28-45(74)29-62)34-85-84-24-23-68-58(81)83-33-43-13-11-41(30-69-43)46-18-20-65-49-14-12-39(26-47(46)49)42-27-48(63)56(82-3)71-31-42/h7-14,17-20,25-27,30-31,37,45,50H,4-6,15-16,21-24,28,32-35,63H2,1-3H3,(H,66,75)(H,67,79)(H,68,81)(H,70,76)(H,72,78)(H,73,77)/t37?,45-,50?/m0/s1
• InChIKey: UPBZCJAQVMTVPJ-UGSHAUKJSA-N
• XLogP: 5.98
• TPSA: 314.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 28
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1202.38
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', '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 N-[2-[[2-[[4-[[4-[[1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoyl]amino]-3-[2-[4-(4-methylphenyl)butanoylamino]ethylamino]-3-oxopropyl]disulfanyl]ethyl]carbamate?

The IUPAC name of [5-[6-(5-amino-6-methoxy-3-pyridinyl)quinolin-4-yl]-2-pyridinyl]methyl N-[2-[[2-[[4-[[4-[[1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoyl]amino]-3-[2-[4-(4-methylphenyl)butanoylamino]ethylamino]-3-oxopropyl]disulfanyl]ethyl]carbamate (CID 175623937) is [5-[6-(5-amino-6-methoxy-3-pyridinyl)quinolin-4-yl]-2-pyridinyl]methyl N-[2-[[2-[[4-[[4-[[1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoyl]amino]-3-[2-[4-(4-methylphenyl)butanoylamino]ethylamino]-3-oxopropyl]disulfanyl]ethyl]carbamate.

What is the SMILES notation for [5-[6-(5-amino-6-methoxy-3-pyridinyl)quinolin-4-yl]-2-pyridinyl]methyl N-[2-[[2-[[4-[[4-[[1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoyl]amino]-3-[2-[4-(4-methylphenyl)butanoylamino]ethylamino]-3-oxopropyl]disulfanyl]ethyl]carbamate?

The canonical SMILES for [5-[6-(5-amino-6-methoxy-3-pyridinyl)quinolin-4-yl]-2-pyridinyl]methyl N-[2-[[2-[[4-[[4-[[1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoyl]amino]-3-[2-[4-(4-methylphenyl)butanoylamino]ethylamino]-3-oxopropyl]disulfanyl]ethyl]carbamate is COc1ncc(-c2ccc3nccc(-c4ccc(COC(=O)NCCSSCC(NC(=O)CCC(=O)NCc5cc(C(=O)NC(C)C(=O)N6CC(F)(F)C[C@H]6C#N)ccn5)C(=O)NCCNC(=O)CCCc5ccc(C)cc5)nc4)c3c2)cc1N.

What is the InChIKey of [5-[6-(5-amino-6-methoxy-3-pyridinyl)quinolin-4-yl]-2-pyridinyl]methyl N-[2-[[2-[[4-[[4-[[1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoyl]amino]-3-[2-[4-(4-methylphenyl)butanoylamino]ethylamino]-3-oxopropyl]disulfanyl]ethyl]carbamate?

The InChIKey is UPBZCJAQVMTVPJ-UGSHAUKJSA-N. The full InChI is InChI=1S/C59H65F2N13O9S2/c1-36-7-9-38(10-8-36)5-4-6-51(75)66-21-22-67-55(79)50(73-53(77)16-15-52(76)70-32-44-25-40(17-19-64-44)54(78)72-37(2)57(80)74-35-59(60,61)28-45(74)29-62)34-85-84-24-23-68-58(81)83-33-43-13-11-41(30-69-43)46-18-20-65-49-14-12-39(26-47(46)49)42-27-48(63)56(82-3)71-31-42/h7-14,17-20,25-27,30-31,37,45,50H,4-6,15-16,21-24,28,32-35,63H2,1-3H3,(H,66,75)(H,67,79)(H,68,81)(H,70,76)(H,72,78)(H,73,77)/t37?,45-,50?/m0/s1.

What are the key properties of [5-[6-(5-amino-6-methoxy-3-pyridinyl)quinolin-4-yl]-2-pyridinyl]methyl N-[2-[[2-[[4-[[4-[[1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoyl]amino]-3-[2-[4-(4-methylphenyl)butanoylamino]ethylamino]-3-oxopropyl]disulfanyl]ethyl]carbamate?

[5-[6-(5-amino-6-methoxy-3-pyridinyl)quinolin-4-yl]-2-pyridinyl]methyl N-[2-[[2-[[4-[[4-[[1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoyl]amino]-3-[2-[4-(4-methylphenyl)butanoylamino]ethylamino]-3-oxopropyl]disulfanyl]ethyl]carbamate has a molecular weight of 1202.38 g/mol, XLogP of 5.98, 28 rotatable bonds, 7 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 N-[2-[[2-[[4-[[4-[[1-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]methylamino]-4-oxobutanoyl]amino]-3-[2-[4-(4-methylphenyl)butanoylamino]ethylamino]-3-oxopropyl]disulfanyl]ethyl]carbamate is sourced from PubChem (CID 175623937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).