[5-[6-(5-amino-6-methoxy-3-pyridinyl)quinolin-4-yl]-2-pyridinyl]methyl 2-[[2-[[2-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyacetyl]amino]-3-[[(2R,3R,4S,5S)-4,6-dihydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]amino]-3-oxopropyl]disulfanyl]ethyl carbonate

C53H54F2N10O13S2 — CID 175624095

About [5-[6-(5-amino-6-methoxy-3-pyridinyl)quinolin-4-yl]-2-pyridinyl]methyl 2-[[2-[[2-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyacetyl]amino]-3-[[(2R,3R,4S,5S)-4,6-dihydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]amino]-3-oxopropyl]disulfanyl]ethyl carbonate

[5-[6-(5-amino-6-methoxy-3-pyridinyl)quinolin-4-yl]-2-pyridinyl]methyl 2-[[2-[[2-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyacetyl]amino]-3-[[(2R,3R,4S,5S)-4,6-dihydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]amino]-3-oxopropyl]disulfanyl]ethyl carbonate (PubChem CID 175624095) has the molecular formula C53H54F2N10O13S2 and a molecular weight of 1141.20 g/mol. Its IUPAC name is [5-[6-(5-amino-6-methoxy-3-pyridinyl)quinolin-4-yl]-2-pyridinyl]methyl 2-[[2-[[2-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyacetyl]amino]-3-[[(2R,3R,4S,5S)-4,6-dihydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]amino]-3-oxopropyl]disulfanyl]ethyl carbonate.

Molecular Properties

• Compound Name: [5-[6-(5-amino-6-methoxy-3-pyridinyl)quinolin-4-yl]-2-pyridinyl]methyl 2-[[2-[[2-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyacetyl]amino]-3-[[(2R,3R,4S,5S)-4,6-dihydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]amino]-3-oxopropyl]disulfanyl]ethyl carbonate
• PubChem CID: 175624095
• Molecular Formula: C53H54F2N10O13S2
• Molecular Weight: 1141.20 g/mol
• Exact Mass: 1140.33
• IUPAC Name: [5-[6-(5-amino-6-methoxy-3-pyridinyl)quinolin-4-yl]-2-pyridinyl]methyl 2-[[2-[[2-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyacetyl]amino]-3-[[(2R,3R,4S,5S)-4,6-dihydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]amino]-3-oxopropyl]disulfanyl]ethyl carbonate
• SMILES: COc1ncc(-c2ccc3nccc(-c4ccc(COC(=O)OCCSSCC(NC(=O)COc5ccc6nccc(C(=O)NCC(=O)N7CC(F)(F)C[C@H]7C#N)c6c5)C(=O)N[C@@H]5[C@@H](O)[C@H](C)C(O)O[C@H]5CO)nc4)c3c2)cc1N
• InChI: InChI=1S/C53H54F2N10O13S2/c1-28-47(69)46(43(23-66)78-51(28)72)64-49(71)42(63-44(67)25-76-34-6-8-41-38(17-34)36(10-12-59-41)48(70)61-22-45(68)65-27-53(54,55)18-33(65)19-56)26-80-79-14-13-75-52(73)77-24-32-5-3-30(20-60-32)35-9-11-58-40-7-4-29(15-37(35)40)31-16-39(57)50(74-2)62-21-31/h3-12,15-17,20-21,28,33,42-43,46-47,51,66,69,72H,13-14,18,22-27,57H2,1-2H3,(H,61,70)(H,63,67)(H,64,71)/t28-,33-,42?,43-,46-,47-,51?/m0/s1
• InChIKey: KTHXSQLGXDZTQG-ZKOQIMLXSA-N
• XLogP: 3.78
• TPSA: 332.89 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 21
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1141.20
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

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 2-[[2-[[2-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyacetyl]amino]-3-[[(2R,3R,4S,5S)-4,6-dihydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]amino]-3-oxopropyl]disulfanyl]ethyl carbonate?

The IUPAC name of [5-[6-(5-amino-6-methoxy-3-pyridinyl)quinolin-4-yl]-2-pyridinyl]methyl 2-[[2-[[2-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyacetyl]amino]-3-[[(2R,3R,4S,5S)-4,6-dihydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]amino]-3-oxopropyl]disulfanyl]ethyl carbonate (CID 175624095) is [5-[6-(5-amino-6-methoxy-3-pyridinyl)quinolin-4-yl]-2-pyridinyl]methyl 2-[[2-[[2-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyacetyl]amino]-3-[[(2R,3R,4S,5S)-4,6-dihydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]amino]-3-oxopropyl]disulfanyl]ethyl carbonate.

What is the SMILES notation for [5-[6-(5-amino-6-methoxy-3-pyridinyl)quinolin-4-yl]-2-pyridinyl]methyl 2-[[2-[[2-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyacetyl]amino]-3-[[(2R,3R,4S,5S)-4,6-dihydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]amino]-3-oxopropyl]disulfanyl]ethyl carbonate?

The canonical SMILES for [5-[6-(5-amino-6-methoxy-3-pyridinyl)quinolin-4-yl]-2-pyridinyl]methyl 2-[[2-[[2-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyacetyl]amino]-3-[[(2R,3R,4S,5S)-4,6-dihydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]amino]-3-oxopropyl]disulfanyl]ethyl carbonate is COc1ncc(-c2ccc3nccc(-c4ccc(COC(=O)OCCSSCC(NC(=O)COc5ccc6nccc(C(=O)NCC(=O)N7CC(F)(F)C[C@H]7C#N)c6c5)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 2-[[2-[[2-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyacetyl]amino]-3-[[(2R,3R,4S,5S)-4,6-dihydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]amino]-3-oxopropyl]disulfanyl]ethyl carbonate?

The InChIKey is KTHXSQLGXDZTQG-ZKOQIMLXSA-N. The full InChI is InChI=1S/C53H54F2N10O13S2/c1-28-47(69)46(43(23-66)78-51(28)72)64-49(71)42(63-44(67)25-76-34-6-8-41-38(17-34)36(10-12-59-41)48(70)61-22-45(68)65-27-53(54,55)18-33(65)19-56)26-80-79-14-13-75-52(73)77-24-32-5-3-30(20-60-32)35-9-11-58-40-7-4-29(15-37(35)40)31-16-39(57)50(74-2)62-21-31/h3-12,15-17,20-21,28,33,42-43,46-47,51,66,69,72H,13-14,18,22-27,57H2,1-2H3,(H,61,70)(H,63,67)(H,64,71)/t28-,33-,42?,43-,46-,47-,51?/m0/s1.

What are the key properties of [5-[6-(5-amino-6-methoxy-3-pyridinyl)quinolin-4-yl]-2-pyridinyl]methyl 2-[[2-[[2-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyacetyl]amino]-3-[[(2R,3R,4S,5S)-4,6-dihydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]amino]-3-oxopropyl]disulfanyl]ethyl carbonate?

[5-[6-(5-amino-6-methoxy-3-pyridinyl)quinolin-4-yl]-2-pyridinyl]methyl 2-[[2-[[2-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyacetyl]amino]-3-[[(2R,3R,4S,5S)-4,6-dihydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]amino]-3-oxopropyl]disulfanyl]ethyl carbonate has a molecular weight of 1141.20 g/mol, XLogP of 3.78, 21 rotatable bonds, 7 hydrogen bond donors, and 21 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 2-[[2-[[2-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyacetyl]amino]-3-[[(2R,3R,4S,5S)-4,6-dihydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]amino]-3-oxopropyl]disulfanyl]ethyl carbonate is sourced from PubChem (CID 175624095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).