[5-[6-(5-amino-6-methoxy-3-pyridinyl)quinolin-4-yl]-2-pyridinyl]methyl 4-[[2-[3-[2-[2-[(3S,5S)-5-[[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]methyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]propanoylamino]-3-[[(2R,3R,4S,5S)-4,6-dihydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]amino]-3-oxopropyl]disulfanyl]butanoate

C58H66F2N10O11S2 — CID 175624133

About [5-[6-(5-amino-6-methoxy-3-pyridinyl)quinolin-4-yl]-2-pyridinyl]methyl 4-[[2-[3-[2-[2-[(3S,5S)-5-[[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]methyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]propanoylamino]-3-[[(2R,3R,4S,5S)-4,6-dihydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]amino]-3-oxopropyl]disulfanyl]butanoate

[5-[6-(5-amino-6-methoxy-3-pyridinyl)quinolin-4-yl]-2-pyridinyl]methyl 4-[[2-[3-[2-[2-[(3S,5S)-5-[[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]methyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]propanoylamino]-3-[[(2R,3R,4S,5S)-4,6-dihydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]amino]-3-oxopropyl]disulfanyl]butanoate (PubChem CID 175624133) has the molecular formula C58H66F2N10O11S2 and a molecular weight of 1181.35 g/mol. Its IUPAC name is [5-[6-(5-amino-6-methoxy-3-pyridinyl)quinolin-4-yl]-2-pyridinyl]methyl 4-[[2-[3-[2-[2-[(3S,5S)-5-[[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]methyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]propanoylamino]-3-[[(2R,3R,4S,5S)-4,6-dihydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]amino]-3-oxopropyl]disulfanyl]butanoate.

Molecular Properties

• Compound Name: [5-[6-(5-amino-6-methoxy-3-pyridinyl)quinolin-4-yl]-2-pyridinyl]methyl 4-[[2-[3-[2-[2-[(3S,5S)-5-[[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]methyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]propanoylamino]-3-[[(2R,3R,4S,5S)-4,6-dihydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]amino]-3-oxopropyl]disulfanyl]butanoate
• PubChem CID: 175624133
• Molecular Formula: C58H66F2N10O11S2
• Molecular Weight: 1181.35 g/mol
• Exact Mass: 1180.43
• IUPAC Name: [5-[6-(5-amino-6-methoxy-3-pyridinyl)quinolin-4-yl]-2-pyridinyl]methyl 4-[[2-[3-[2-[2-[(3S,5S)-5-[[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]methyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]propanoylamino]-3-[[(2R,3R,4S,5S)-4,6-dihydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]amino]-3-oxopropyl]disulfanyl]butanoate
• SMILES: COc1ncc(-c2ccc3nccc(-c4ccc(COC(=O)CCCSSCC(NC(=O)CCc5cccc6c5CN(C(=O)C[C@@H]5C[C@@H](CN7CC(F)(F)C[C@H]7C#N)NC5=O)C6)C(=O)N[C@@H]5[C@@H](O)[C@H](C)C(O)O[C@H]5CO)nc4)c3c2)cc1N
• InChI: InChI=1S/C58H66F2N10O11S2/c1-32-53(75)52(48(28-71)81-57(32)78)68-55(77)47(67-49(72)13-10-33-5-3-6-36-25-69(27-44(33)36)50(73)20-37-17-40(66-54(37)76)26-70-31-58(59,60)21-41(70)22-61)30-83-82-16-4-7-51(74)80-29-39-11-8-35(23-64-39)42-14-15-63-46-12-9-34(18-43(42)46)38-19-45(62)56(79-2)65-24-38/h3,5-6,8-9,11-12,14-15,18-19,23-24,32,37,40-41,47-48,52-53,57,71,75,78H,4,7,10,13,16-17,20-21,25-31,62H2,1-2H3,(H,66,76)(H,67,72)(H,68,77)/t32-,37-,40-,41-,47?,48-,52-,53-,57?/m0/s1
• InChIKey: NZHCXQCUAAFCPV-WZQUSZDKSA-N
• XLogP: 4.43
• TPSA: 304.78 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 23
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1181.35
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

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 4-[[2-[3-[2-[2-[(3S,5S)-5-[[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]methyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]propanoylamino]-3-[[(2R,3R,4S,5S)-4,6-dihydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]amino]-3-oxopropyl]disulfanyl]butanoate?

The IUPAC name of [5-[6-(5-amino-6-methoxy-3-pyridinyl)quinolin-4-yl]-2-pyridinyl]methyl 4-[[2-[3-[2-[2-[(3S,5S)-5-[[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]methyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]propanoylamino]-3-[[(2R,3R,4S,5S)-4,6-dihydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]amino]-3-oxopropyl]disulfanyl]butanoate (CID 175624133) is [5-[6-(5-amino-6-methoxy-3-pyridinyl)quinolin-4-yl]-2-pyridinyl]methyl 4-[[2-[3-[2-[2-[(3S,5S)-5-[[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]methyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]propanoylamino]-3-[[(2R,3R,4S,5S)-4,6-dihydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]amino]-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-[3-[2-[2-[(3S,5S)-5-[[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]methyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]propanoylamino]-3-[[(2R,3R,4S,5S)-4,6-dihydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]amino]-3-oxopropyl]disulfanyl]butanoate?

The canonical SMILES for [5-[6-(5-amino-6-methoxy-3-pyridinyl)quinolin-4-yl]-2-pyridinyl]methyl 4-[[2-[3-[2-[2-[(3S,5S)-5-[[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]methyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]propanoylamino]-3-[[(2R,3R,4S,5S)-4,6-dihydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]amino]-3-oxopropyl]disulfanyl]butanoate is COc1ncc(-c2ccc3nccc(-c4ccc(COC(=O)CCCSSCC(NC(=O)CCc5cccc6c5CN(C(=O)C[C@@H]5C[C@@H](CN7CC(F)(F)C[C@H]7C#N)NC5=O)C6)C(=O)N[C@@H]5[C@@H](O)[C@H](C)C(O)O[C@H]5CO)nc4)c3c2)cc1N.

What is the InChIKey of [5-[6-(5-amino-6-methoxy-3-pyridinyl)quinolin-4-yl]-2-pyridinyl]methyl 4-[[2-[3-[2-[2-[(3S,5S)-5-[[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]methyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]propanoylamino]-3-[[(2R,3R,4S,5S)-4,6-dihydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]amino]-3-oxopropyl]disulfanyl]butanoate?

The InChIKey is NZHCXQCUAAFCPV-WZQUSZDKSA-N. The full InChI is InChI=1S/C58H66F2N10O11S2/c1-32-53(75)52(48(28-71)81-57(32)78)68-55(77)47(67-49(72)13-10-33-5-3-6-36-25-69(27-44(33)36)50(73)20-37-17-40(66-54(37)76)26-70-31-58(59,60)21-41(70)22-61)30-83-82-16-4-7-51(74)80-29-39-11-8-35(23-64-39)42-14-15-63-46-12-9-34(18-43(42)46)38-19-45(62)56(79-2)65-24-38/h3,5-6,8-9,11-12,14-15,18-19,23-24,32,37,40-41,47-48,52-53,57,71,75,78H,4,7,10,13,16-17,20-21,25-31,62H2,1-2H3,(H,66,76)(H,67,72)(H,68,77)/t32-,37-,40-,41-,47?,48-,52-,53-,57?/m0/s1.

What are the key properties of [5-[6-(5-amino-6-methoxy-3-pyridinyl)quinolin-4-yl]-2-pyridinyl]methyl 4-[[2-[3-[2-[2-[(3S,5S)-5-[[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]methyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]propanoylamino]-3-[[(2R,3R,4S,5S)-4,6-dihydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]amino]-3-oxopropyl]disulfanyl]butanoate?

[5-[6-(5-amino-6-methoxy-3-pyridinyl)quinolin-4-yl]-2-pyridinyl]methyl 4-[[2-[3-[2-[2-[(3S,5S)-5-[[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]methyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]propanoylamino]-3-[[(2R,3R,4S,5S)-4,6-dihydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]amino]-3-oxopropyl]disulfanyl]butanoate has a molecular weight of 1181.35 g/mol, XLogP of 4.43, 23 rotatable bonds, 7 hydrogen bond donors, and 19 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-[3-[2-[2-[(3S,5S)-5-[[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]methyl]-2-oxopyrrolidin-3-yl]acetyl]-1,3-dihydroisoindol-4-yl]propanoylamino]-3-[[(2R,3R,4S,5S)-4,6-dihydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]amino]-3-oxopropyl]disulfanyl]butanoate is sourced from PubChem (CID 175624133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).