2-[2-[2-[2-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethyl N-[(2S)-1-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethylamino]-6-[2-[2-[2-[2-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-1-oxohexan-2-yl]carbamate

C122H190N12O27S2 — CID 158469560

About 2-[2-[2-[2-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethyl N-[(2S)-1-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethylamino]-6-[2-[2-[2-[2-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-1-oxohexan-2-yl]carbamate

2-[2-[2-[2-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethyl N-[(2S)-1-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethylamino]-6-[2-[2-[2-[2-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-1-oxohexan-2-yl]carbamate (PubChem CID 158469560) has the molecular formula C122H190N12O27S2 and a molecular weight of 2321.05 g/mol. Its IUPAC name is 2-[2-[2-[2-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethyl N-[(2S)-1-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethylamino]-6-[2-[2-[2-[2-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-1-oxohexan-2-yl]carbamate.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethyl N-[(2S)-1-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethylamino]-6-[2-[2-[2-[2-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-1-oxohexan-2-yl]carbamate
• PubChem CID: 158469560
• Molecular Formula: C122H190N12O27S2
• Molecular Weight: 2321.05 g/mol
• Exact Mass: 2319.33
• IUPAC Name: 2-[2-[2-[2-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethyl N-[(2S)-1-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethylamino]-6-[2-[2-[2-[2-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-1-oxohexan-2-yl]carbamate
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](CC(=O)C(C(C)C)N(C)CCOCCOCCOCCOC(=O)N[C@@H](CCCCNC(=O)OCCOCCOCCOCCN(C)[C@H](C(=O)C[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)c1nccs1)OC)C(C)C)C(C)C)C(=O)NCCOCCON1C(=O)c2ccccc2C1=O)C(C)C
• InChI: InChI=1S/C122H190N12O27S2/c1-23-85(11)110(104(148-19)79-106(139)132-50-35-44-98(132)112(150-21)87(13)100(135)75-91(115-124-48-71-162-115)73-89-37-27-25-28-38-89)130(17)117(142)95(81(3)4)77-102(137)108(83(7)8)128(15)52-55-153-57-59-155-61-63-157-65-68-159-121(146)126-46-34-33-43-97(114(141)123-47-54-152-67-70-161-134-119(144)93-41-31-32-42-94(93)120(134)145)127-122(147)160-69-66-158-64-62-156-60-58-154-56-53-129(16)109(84(9)10)103(138)78-96(82(5)6)118(143)131(18)111(86(12)24-2)105(149-20)80-107(140)133-51-36-45-99(133)113(151-22)88(14)101(136)76-92(116-125-49-72-163-116)74-90-39-29-26-30-40-90/h25-32,37-42,48-49,71-72,81-88,91-92,95-99,104-105,108-113H,23-24,33-36,43-47,50-70,73-80H2,1-22H3,(H,123,141)(H,126,146)(H,127,147)/t85-,86-,87-,88-,91+,92+,95-,96-,97-,98-,99-,104+,105+,108-,109?,110-,111-,112+,113+/m0/s1
• InChIKey: LSDXVCFLEKFDHM-RAIWADLKSA-N
• XLogP: 14.54
• TPSA: 435.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 33
• Rotatable Bonds: 84
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2321.05
LogP ≤ 5	14.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethyl N-[(2S)-1-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethylamino]-6-[2-[2-[2-[2-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-1-oxohexan-2-yl]carbamate?

The IUPAC name of 2-[2-[2-[2-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethyl N-[(2S)-1-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethylamino]-6-[2-[2-[2-[2-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-1-oxohexan-2-yl]carbamate (CID 158469560) is 2-[2-[2-[2-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethyl N-[(2S)-1-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethylamino]-6-[2-[2-[2-[2-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-1-oxohexan-2-yl]carbamate.

What is the SMILES notation for 2-[2-[2-[2-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethyl N-[(2S)-1-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethylamino]-6-[2-[2-[2-[2-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-1-oxohexan-2-yl]carbamate?

The canonical SMILES for 2-[2-[2-[2-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethyl N-[(2S)-1-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethylamino]-6-[2-[2-[2-[2-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-1-oxohexan-2-yl]carbamate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](CC(=O)C(C(C)C)N(C)CCOCCOCCOCCOC(=O)N[C@@H](CCCCNC(=O)OCCOCCOCCOCCN(C)[C@H](C(=O)C[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)c1nccs1)OC)C(C)C)C(C)C)C(=O)NCCOCCON1C(=O)c2ccccc2C1=O)C(C)C.

What is the InChIKey of 2-[2-[2-[2-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethyl N-[(2S)-1-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethylamino]-6-[2-[2-[2-[2-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-1-oxohexan-2-yl]carbamate?

The InChIKey is LSDXVCFLEKFDHM-RAIWADLKSA-N. The full InChI is InChI=1S/C122H190N12O27S2/c1-23-85(11)110(104(148-19)79-106(139)132-50-35-44-98(132)112(150-21)87(13)100(135)75-91(115-124-48-71-162-115)73-89-37-27-25-28-38-89)130(17)117(142)95(81(3)4)77-102(137)108(83(7)8)128(15)52-55-153-57-59-155-61-63-157-65-68-159-121(146)126-46-34-33-43-97(114(141)123-47-54-152-67-70-161-134-119(144)93-41-31-32-42-94(93)120(134)145)127-122(147)160-69-66-158-64-62-156-60-58-154-56-53-129(16)109(84(9)10)103(138)78-96(82(5)6)118(143)131(18)111(86(12)24-2)105(149-20)80-107(140)133-51-36-45-99(133)113(151-22)88(14)101(136)76-92(116-125-49-72-163-116)74-90-39-29-26-30-40-90/h25-32,37-42,48-49,71-72,81-88,91-92,95-99,104-105,108-113H,23-24,33-36,43-47,50-70,73-80H2,1-22H3,(H,123,141)(H,126,146)(H,127,147)/t85-,86-,87-,88-,91+,92+,95-,96-,97-,98-,99-,104+,105+,108-,109?,110-,111-,112+,113+/m0/s1.

What are the key properties of 2-[2-[2-[2-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethyl N-[(2S)-1-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethylamino]-6-[2-[2-[2-[2-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-1-oxohexan-2-yl]carbamate?

2-[2-[2-[2-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethyl N-[(2S)-1-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethylamino]-6-[2-[2-[2-[2-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-1-oxohexan-2-yl]carbamate has a molecular weight of 2321.05 g/mol, XLogP of 14.54, 84 rotatable bonds, 3 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethyl N-[(2S)-1-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethylamino]-6-[2-[2-[2-[2-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 158469560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).