bis((2R,3R,4S)-2-[2-[3-[[(2S)-2-[[3-amino-2-(propanoylamino)propanoyl]amino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]-4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid);bis(carbon dioxide);methylsulfanylmethane

C198H330N18O68S2 — CID 162170008

About bis((2R,3R,4S)-2-[2-[3-[[(2S)-2-[[3-amino-2-(propanoylamino)propanoyl]amino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]-4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid);bis(carbon dioxide);methylsulfanylmethane

bis((2R,3R,4S)-2-[2-[3-[[(2S)-2-[[3-amino-2-(propanoylamino)propanoyl]amino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]-4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid);bis(carbon dioxide);methylsulfanylmethane (PubChem CID 162170008) has the molecular formula C198H330N18O68S2 and a molecular weight of 4115.01 g/mol. Its IUPAC name is bis((2R,3R,4S)-2-[2-[3-[[(2S)-2-[[3-amino-2-(propanoylamino)propanoyl]amino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]-4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid);bis(carbon dioxide);methylsulfanylmethane.

Molecular Properties

• Compound Name: bis((2R,3R,4S)-2-[2-[3-[[(2S)-2-[[3-amino-2-(propanoylamino)propanoyl]amino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]-4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid);bis(carbon dioxide);methylsulfanylmethane
• PubChem CID: 162170008
• Molecular Formula: C198H330N18O68S2
• Molecular Weight: 4115.01 g/mol
• Exact Mass: 4112.24
• IUPAC Name: bis((2R,3R,4S)-2-[2-[3-[[(2S)-2-[[3-amino-2-(propanoylamino)propanoyl]amino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]-4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid);bis(carbon dioxide);methylsulfanylmethane
• SMILES: CCC(=O)NC(CN)C(=O)N[C@@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)C(=O)NCCC(=O)Nc1cc(COC(=O)N(C)[C@H](C(=O)C[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N2CCC[C@H]2[C@H](OC)[C@@H](C)C(=O)C[C@H](C)[C@@H](O)c2ccccc2)OC)C(C)C)C(C)C)ccc1O[C@@H]1OC(C(=O)O)=C[C@H](O)[C@H]1O.CCC(=O)NC(CN)C(=O)N[C@@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)C(=O)NCCC(=O)Nc1cc(COC(=O)N(C)[C@H](C(=O)C[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N2CCC[C@H]2[C@H](OC)[C@@H](C)C(=O)C[C@H](C)[C@@H](O)c2ccccc2)OC)C(C)C)C(C)C)ccc1O[C@@H]1OC(C(=O)O)=C[C@H](O)[C@H]1O.CSC.CSC.O=C=O.O=C=O
• InChI: InChI=1S/2C96H159N9O32.2C2H6S.2CO2/c2*1-15-66(7)87(80(122-13)61-85(112)105-33-22-26-75(105)90(123-14)68(9)76(106)57-67(8)88(113)70-23-18-17-19-24-70)103(10)93(117)71(64(3)4)59-77(107)86(65(5)6)104(11)96(120)135-63-69-27-28-79(136-95-89(114)78(108)60-81(137-95)94(118)119)73(58-69)100-84(111)29-32-99-91(115)72(102-92(116)74(62-97)101-82(109)16-2)25-20-21-31-98-83(110)30-34-124-37-38-126-41-42-128-45-46-130-49-50-132-53-54-134-56-55-133-52-51-131-48-47-129-44-43-127-40-39-125-36-35-121-12;2*1-3-2;2*2-1-3/h2*17-19,23-24,27-28,58,60,64-68,71-72,74-75,78,80,86-90,95,108,113-114H,15-16,20-22,25-26,29-57,59,61-63,97H2,1-14H3,(H,98,110)(H,99,115)(H,100,111)(H,101,109)(H,102,116)(H,118,119);2*1-2H3;;/t2*66-,67-,68-,71-,72-,74?,75-,78-,80+,86-,87-,88+,89+,90+,95+;;;;/m00..../s1
• InChIKey: ZNQWHHWWRJUECM-KKYKJMQMSA-N
• XLogP: 9.74
• TPSA: 1111.26 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 70
• Rotatable Bonds: 156
• Heavy Atoms: 286
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4115.01
LogP ≤ 5	9.74
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	70

Frequently Asked Questions

What is the IUPAC name of bis((2R,3R,4S)-2-[2-[3-[[(2S)-2-[[3-amino-2-(propanoylamino)propanoyl]amino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]-4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid);bis(carbon dioxide);methylsulfanylmethane?

The IUPAC name of bis((2R,3R,4S)-2-[2-[3-[[(2S)-2-[[3-amino-2-(propanoylamino)propanoyl]amino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]-4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid);bis(carbon dioxide);methylsulfanylmethane (CID 162170008) is bis((2R,3R,4S)-2-[2-[3-[[(2S)-2-[[3-amino-2-(propanoylamino)propanoyl]amino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]-4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid);bis(carbon dioxide);methylsulfanylmethane.

What is the SMILES notation for bis((2R,3R,4S)-2-[2-[3-[[(2S)-2-[[3-amino-2-(propanoylamino)propanoyl]amino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]-4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid);bis(carbon dioxide);methylsulfanylmethane?

The canonical SMILES for bis((2R,3R,4S)-2-[2-[3-[[(2S)-2-[[3-amino-2-(propanoylamino)propanoyl]amino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]-4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid);bis(carbon dioxide);methylsulfanylmethane is CCC(=O)NC(CN)C(=O)N[C@@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)C(=O)NCCC(=O)Nc1cc(COC(=O)N(C)[C@H](C(=O)C[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N2CCC[C@H]2[C@H](OC)[C@@H](C)C(=O)C[C@H](C)[C@@H](O)c2ccccc2)OC)C(C)C)C(C)C)ccc1O[C@@H]1OC(C(=O)O)=C[C@H](O)[C@H]1O.CCC(=O)NC(CN)C(=O)N[C@@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)C(=O)NCCC(=O)Nc1cc(COC(=O)N(C)[C@H](C(=O)C[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N2CCC[C@H]2[C@H](OC)[C@@H](C)C(=O)C[C@H](C)[C@@H](O)c2ccccc2)OC)C(C)C)C(C)C)ccc1O[C@@H]1OC(C(=O)O)=C[C@H](O)[C@H]1O.CSC.CSC.O=C=O.O=C=O.

What is the InChIKey of bis((2R,3R,4S)-2-[2-[3-[[(2S)-2-[[3-amino-2-(propanoylamino)propanoyl]amino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]-4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid);bis(carbon dioxide);methylsulfanylmethane?

The InChIKey is ZNQWHHWWRJUECM-KKYKJMQMSA-N. The full InChI is InChI=1S/2C96H159N9O32.2C2H6S.2CO2/c2*1-15-66(7)87(80(122-13)61-85(112)105-33-22-26-75(105)90(123-14)68(9)76(106)57-67(8)88(113)70-23-18-17-19-24-70)103(10)93(117)71(64(3)4)59-77(107)86(65(5)6)104(11)96(120)135-63-69-27-28-79(136-95-89(114)78(108)60-81(137-95)94(118)119)73(58-69)100-84(111)29-32-99-91(115)72(102-92(116)74(62-97)101-82(109)16-2)25-20-21-31-98-83(110)30-34-124-37-38-126-41-42-128-45-46-130-49-50-132-53-54-134-56-55-133-52-51-131-48-47-129-44-43-127-40-39-125-36-35-121-12;2*1-3-2;2*2-1-3/h2*17-19,23-24,27-28,58,60,64-68,71-72,74-75,78,80,86-90,95,108,113-114H,15-16,20-22,25-26,29-57,59,61-63,97H2,1-14H3,(H,98,110)(H,99,115)(H,100,111)(H,101,109)(H,102,116)(H,118,119);2*1-2H3;;/t2*66-,67-,68-,71-,72-,74?,75-,78-,80+,86-,87-,88+,89+,90+,95+;;;;/m00..../s1.

What are the key properties of bis((2R,3R,4S)-2-[2-[3-[[(2S)-2-[[3-amino-2-(propanoylamino)propanoyl]amino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]-4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid);bis(carbon dioxide);methylsulfanylmethane?

bis((2R,3R,4S)-2-[2-[3-[[(2S)-2-[[3-amino-2-(propanoylamino)propanoyl]amino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]-4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid);bis(carbon dioxide);methylsulfanylmethane has a molecular weight of 4115.01 g/mol, XLogP of 9.74, 156 rotatable bonds, 20 hydrogen bond donors, and 70 hydrogen bond acceptors.

Where does this data come from?

All data for bis((2R,3R,4S)-2-[2-[3-[[(2S)-2-[[3-amino-2-(propanoylamino)propanoyl]amino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]-4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid);bis(carbon dioxide);methylsulfanylmethane is sourced from PubChem (CID 162170008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).