2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-5-amino-6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethanesulfonic acid

C87H144N16O23S — CID 154697885

About 2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-5-amino-6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethanesulfonic acid

2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-5-amino-6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethanesulfonic acid (PubChem CID 154697885) has the molecular formula C87H144N16O23S and a molecular weight of 1814.26 g/mol. Its IUPAC name is 2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-5-amino-6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-5-amino-6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethanesulfonic acid
• PubChem CID: 154697885
• Molecular Formula: C87H144N16O23S
• Molecular Weight: 1814.26 g/mol
• Exact Mass: 1813.03
• IUPAC Name: 2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-5-amino-6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethanesulfonic acid
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](N)CCCCNC(=O)COC2CCCCCc3c2nnn3CCOCCOCCOCCOCCC(=O)NCCS(=O)(=O)O)C(C)C)cc1)C(C)C
• InChI: InChI=1S/C87H144N16O23S/c1-15-58(8)77(69(119-13)52-72(106)102-41-25-31-67(102)79(120-14)59(9)80(108)93-60(10)78(107)62-26-18-16-19-27-62)100(11)85(113)74(56(4)5)97-84(112)76(57(6)7)101(12)87(115)126-53-61-33-35-63(36-34-61)94-82(110)65(29-24-39-92-86(89)114)95-83(111)73(55(2)3)96-81(109)64(88)28-22-23-38-90-71(105)54-125-68-32-21-17-20-30-66-75(68)98-99-103(66)42-44-122-46-48-124-50-49-123-47-45-121-43-37-70(104)91-40-51-127(116,117)118/h16,18-19,26-27,33-36,55-60,64-65,67-69,73-74,76-79,107H,15,17,20-25,28-32,37-54,88H2,1-14H3,(H,90,105)(H,91,104)(H,93,108)(H,94,110)(H,95,111)(H,96,109)(H,97,112)(H3,89,92,114)(H,116,117,118)/t58-,59+,60+,64+,65-,67-,68?,69+,73-,74-,76-,77-,78+,79+/m0/s1
• InChIKey: XZKNVGAQXQBMTB-LPWCBBKMSA-N
• XLogP: 4.13
• TPSA: 524.92 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 26
• Rotatable Bonds: 59
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1814.26
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-5-amino-6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethanesulfonic acid?

The IUPAC name of 2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-5-amino-6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethanesulfonic acid (CID 154697885) is 2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-5-amino-6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethanesulfonic acid.

What is the SMILES notation for 2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-5-amino-6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethanesulfonic acid?

The canonical SMILES for 2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-5-amino-6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethanesulfonic acid is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](N)CCCCNC(=O)COC2CCCCCc3c2nnn3CCOCCOCCOCCOCCC(=O)NCCS(=O)(=O)O)C(C)C)cc1)C(C)C.

What is the InChIKey of 2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-5-amino-6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethanesulfonic acid?

The InChIKey is XZKNVGAQXQBMTB-LPWCBBKMSA-N. The full InChI is InChI=1S/C87H144N16O23S/c1-15-58(8)77(69(119-13)52-72(106)102-41-25-31-67(102)79(120-14)59(9)80(108)93-60(10)78(107)62-26-18-16-19-27-62)100(11)85(113)74(56(4)5)97-84(112)76(57(6)7)101(12)87(115)126-53-61-33-35-63(36-34-61)94-82(110)65(29-24-39-92-86(89)114)95-83(111)73(55(2)3)96-81(109)64(88)28-22-23-38-90-71(105)54-125-68-32-21-17-20-30-66-75(68)98-99-103(66)42-44-122-46-48-124-50-49-123-47-45-121-43-37-70(104)91-40-51-127(116,117)118/h16,18-19,26-27,33-36,55-60,64-65,67-69,73-74,76-79,107H,15,17,20-25,28-32,37-54,88H2,1-14H3,(H,90,105)(H,91,104)(H,93,108)(H,94,110)(H,95,111)(H,96,109)(H,97,112)(H3,89,92,114)(H,116,117,118)/t58-,59+,60+,64+,65-,67-,68?,69+,73-,74-,76-,77-,78+,79+/m0/s1.

What are the key properties of 2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-5-amino-6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethanesulfonic acid?

2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-5-amino-6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethanesulfonic acid has a molecular weight of 1814.26 g/mol, XLogP of 4.13, 59 rotatable bonds, 12 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-5-amino-6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethanesulfonic acid is sourced from PubChem (CID 154697885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).