methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[[(2S)-4-[[5-[[5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-2-[[4-[2-[2-chloro-4-[6-(4-fluorophenyl)-4-[1-[(4-methoxyphenyl)methoxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]-1-oxopropan-2-yl]oxythieno[2,3-d]pyrimidin-5-yl]-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]phenyl]methyl-methylamino]-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]carbamoyloxy]oxane-2-carboxylate

C102H122ClFN13O26S+ — CID 155320805

About methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[[(2S)-4-[[5-[[5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-2-[[4-[2-[2-chloro-4-[6-(4-fluorophenyl)-4-[1-[(4-methoxyphenyl)methoxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]-1-oxopropan-2-yl]oxythieno[2,3-d]pyrimidin-5-yl]-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]phenyl]methyl-methylamino]-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]carbamoyloxy]oxane-2-carboxylate

methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[[(2S)-4-[[5-[[5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-2-[[4-[2-[2-chloro-4-[6-(4-fluorophenyl)-4-[1-[(4-methoxyphenyl)methoxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]-1-oxopropan-2-yl]oxythieno[2,3-d]pyrimidin-5-yl]-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]phenyl]methyl-methylamino]-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]carbamoyloxy]oxane-2-carboxylate (PubChem CID 155320805) has the molecular formula C102H122ClFN13O26S+ and a molecular weight of 2032.68 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[[(2S)-4-[[5-[[5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-2-[[4-[2-[2-chloro-4-[6-(4-fluorophenyl)-4-[1-[(4-methoxyphenyl)methoxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]-1-oxopropan-2-yl]oxythieno[2,3-d]pyrimidin-5-yl]-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]phenyl]methyl-methylamino]-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]carbamoyloxy]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[[(2S)-4-[[5-[[5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-2-[[4-[2-[2-chloro-4-[6-(4-fluorophenyl)-4-[1-[(4-methoxyphenyl)methoxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]-1-oxopropan-2-yl]oxythieno[2,3-d]pyrimidin-5-yl]-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]phenyl]methyl-methylamino]-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]carbamoyloxy]oxane-2-carboxylate
• PubChem CID: 155320805
• Molecular Formula: C102H122ClFN13O26S+
• Molecular Weight: 2032.68 g/mol
• Exact Mass: 2030.80
• IUPAC Name: methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[[(2S)-4-[[5-[[5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-2-[[4-[2-[2-chloro-4-[6-(4-fluorophenyl)-4-[1-[(4-methoxyphenyl)methoxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]-1-oxopropan-2-yl]oxythieno[2,3-d]pyrimidin-5-yl]-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]phenyl]methyl-methylamino]-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]carbamoyloxy]oxane-2-carboxylate
• SMILES: COC(=O)[C@H]1OC(OC(=O)N[C@@H](CC(=O)N(C)Cc2cc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)OC(C)(C)C)C(C)C)ccc2C[N+]2(C)CCN(CCOc3ccc(-c4c(-c5ccc(F)cc5)sc5ncnc(OC(Cc6ccccc6OCc6ccnc(-c7ccccc7OC)n6)C(=O)OCc6ccc(OC)cc6)c45)c(C)c3Cl)CC2)C(=O)OC(C)(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C102H121ClFN13O26S/c1-57(2)83(114-100(129)143-102(10,11)12)91(123)112-73(25-22-41-107-98(105)127)90(122)111-68-35-32-65(66(49-68)52-115(13)79(121)51-74(94(124)142-101(7,8)9)113-99(128)141-97-87(138-61(6)120)85(137-60(5)119)84(136-59(4)118)86(140-97)96(126)132-17)53-117(14)46-43-116(44-47-117)45-48-133-77-39-38-71(58(3)82(77)103)80-81-92(108-56-109-93(81)144-88(80)63-30-33-67(104)34-31-63)139-78(95(125)135-54-62-28-36-70(130-15)37-29-62)50-64-23-18-20-26-75(64)134-55-69-40-42-106-89(110-69)72-24-19-21-27-76(72)131-16/h18-21,23-24,26-40,42,49,56-57,73-74,78,83-87,97H,22,25,41,43-48,50-55H2,1-17H3,(H6-,105,107,111,112,113,114,122,123,127,128,129)/p+1/t73?,74-,78?,83?,84-,85-,86-,87+,97?/m0/s1
• InChIKey: KTGGSQMKPDQPPX-FJBRUWAXSA-O
• XLogP: 12.15
• TPSA: 478.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 32
• Rotatable Bonds: 42
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2032.68
LogP ≤ 5	12.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[[(2S)-4-[[5-[[5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-2-[[4-[2-[2-chloro-4-[6-(4-fluorophenyl)-4-[1-[(4-methoxyphenyl)methoxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]-1-oxopropan-2-yl]oxythieno[2,3-d]pyrimidin-5-yl]-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]phenyl]methyl-methylamino]-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]carbamoyloxy]oxane-2-carboxylate?

The IUPAC name of methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[[(2S)-4-[[5-[[5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-2-[[4-[2-[2-chloro-4-[6-(4-fluorophenyl)-4-[1-[(4-methoxyphenyl)methoxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]-1-oxopropan-2-yl]oxythieno[2,3-d]pyrimidin-5-yl]-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]phenyl]methyl-methylamino]-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]carbamoyloxy]oxane-2-carboxylate (CID 155320805) is methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[[(2S)-4-[[5-[[5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-2-[[4-[2-[2-chloro-4-[6-(4-fluorophenyl)-4-[1-[(4-methoxyphenyl)methoxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]-1-oxopropan-2-yl]oxythieno[2,3-d]pyrimidin-5-yl]-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]phenyl]methyl-methylamino]-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]carbamoyloxy]oxane-2-carboxylate.

What is the SMILES notation for methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[[(2S)-4-[[5-[[5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-2-[[4-[2-[2-chloro-4-[6-(4-fluorophenyl)-4-[1-[(4-methoxyphenyl)methoxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]-1-oxopropan-2-yl]oxythieno[2,3-d]pyrimidin-5-yl]-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]phenyl]methyl-methylamino]-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]carbamoyloxy]oxane-2-carboxylate?

The canonical SMILES for methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[[(2S)-4-[[5-[[5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-2-[[4-[2-[2-chloro-4-[6-(4-fluorophenyl)-4-[1-[(4-methoxyphenyl)methoxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]-1-oxopropan-2-yl]oxythieno[2,3-d]pyrimidin-5-yl]-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]phenyl]methyl-methylamino]-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]carbamoyloxy]oxane-2-carboxylate is COC(=O)[C@H]1OC(OC(=O)N[C@@H](CC(=O)N(C)Cc2cc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)OC(C)(C)C)C(C)C)ccc2C[N+]2(C)CCN(CCOc3ccc(-c4c(-c5ccc(F)cc5)sc5ncnc(OC(Cc6ccccc6OCc6ccnc(-c7ccccc7OC)n6)C(=O)OCc6ccc(OC)cc6)c45)c(C)c3Cl)CC2)C(=O)OC(C)(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[[(2S)-4-[[5-[[5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-2-[[4-[2-[2-chloro-4-[6-(4-fluorophenyl)-4-[1-[(4-methoxyphenyl)methoxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]-1-oxopropan-2-yl]oxythieno[2,3-d]pyrimidin-5-yl]-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]phenyl]methyl-methylamino]-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]carbamoyloxy]oxane-2-carboxylate?

The InChIKey is KTGGSQMKPDQPPX-FJBRUWAXSA-O. The full InChI is InChI=1S/C102H121ClFN13O26S/c1-57(2)83(114-100(129)143-102(10,11)12)91(123)112-73(25-22-41-107-98(105)127)90(122)111-68-35-32-65(66(49-68)52-115(13)79(121)51-74(94(124)142-101(7,8)9)113-99(128)141-97-87(138-61(6)120)85(137-60(5)119)84(136-59(4)118)86(140-97)96(126)132-17)53-117(14)46-43-116(44-47-117)45-48-133-77-39-38-71(58(3)82(77)103)80-81-92(108-56-109-93(81)144-88(80)63-30-33-67(104)34-31-63)139-78(95(125)135-54-62-28-36-70(130-15)37-29-62)50-64-23-18-20-26-75(64)134-55-69-40-42-106-89(110-69)72-24-19-21-27-76(72)131-16/h18-21,23-24,26-40,42,49,56-57,73-74,78,83-87,97H,22,25,41,43-48,50-55H2,1-17H3,(H6-,105,107,111,112,113,114,122,123,127,128,129)/p+1/t73?,74-,78?,83?,84-,85-,86-,87+,97?/m0/s1.

What are the key properties of methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[[(2S)-4-[[5-[[5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-2-[[4-[2-[2-chloro-4-[6-(4-fluorophenyl)-4-[1-[(4-methoxyphenyl)methoxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]-1-oxopropan-2-yl]oxythieno[2,3-d]pyrimidin-5-yl]-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]phenyl]methyl-methylamino]-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]carbamoyloxy]oxane-2-carboxylate?

methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[[(2S)-4-[[5-[[5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-2-[[4-[2-[2-chloro-4-[6-(4-fluorophenyl)-4-[1-[(4-methoxyphenyl)methoxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]-1-oxopropan-2-yl]oxythieno[2,3-d]pyrimidin-5-yl]-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]phenyl]methyl-methylamino]-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]carbamoyloxy]oxane-2-carboxylate has a molecular weight of 2032.68 g/mol, XLogP of 12.15, 42 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[[(2S)-4-[[5-[[5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-2-[[4-[2-[2-chloro-4-[6-(4-fluorophenyl)-4-[1-[(4-methoxyphenyl)methoxy]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]-1-oxopropan-2-yl]oxythieno[2,3-d]pyrimidin-5-yl]-3-methylphenoxy]ethyl]-1-methylpiperazin-1-ium-1-yl]methyl]phenyl]methyl-methylamino]-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]carbamoyloxy]oxane-2-carboxylate is sourced from PubChem (CID 155320805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).