[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl 4-[2-[2-[2-[(5S)-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(3S,6S)-6-[[(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]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-9-[3-[2-[2-[2-[5-[[1-[[15-ethyl-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,20,25,30-tetrakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-oxononoxy]ethoxy]ethoxy]ethoxy]butanoate
C149H238N12O55 — CID 158430991
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl 4-[2-[2-[2-[(5S)-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(3S,6S)-6-[[(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]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-9-[3-[2-[2-[2-[5-[[1-[[15-ethyl-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,20,25,30-tetrakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-oxononoxy]ethoxy]ethoxy]ethoxy]butanoate
SMILESCCC1OC2OC3C(CO)OC(OC4C(Cn5nnc6c5CCCCCC6OCC(=O)CCCOCCOCCOCCOCCC(=O)NCCCC[C@@H](CC(=O)CCOCCOCCOCCOCCCC(=O)OCC5[C@H]6CCC#CCC[C@@H]56)C(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc5ccc(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)N6CCC[C@H]6[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c6ccccc6)OC)C(C)C)C(C)C)cc5)C(C)C)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC1C(O)C2O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O
InChIInChI=1S/C149H238N12O55/c1-16-85(9)117(105(192-14)73-112(171)160-53-31-42-100(160)131(193-15)86(10)138(186)153-87(11)118(173)89-34-22-20-23-35-89)158(12)141(189)97(82(3)4)72-102(169)116(84(7)8)159(13)149(191)204-79-88-45-47-92(48-46-88)154-139(187)91(37-30-52-152-148(150)190)71-101(168)114(83(5)6)155-140(188)90(70-93(166)49-56-196-60-64-200-68-66-199-63-59-195-55-33-44-113(172)203-81-98-95-39-24-18-19-25-40-96(95)98)36-28-29-51-151-111(170)50-57-197-61-65-201-69-67-198-62-58-194-54-32-38-94(167)80-202-104-43-27-21-26-41-99-115(104)156-157-161(99)74-106-133-120(175)126(181)143(206-106)214-135-108(76-163)209-146(129(184)123(135)178)216-137-110(78-165)210-147(130(185)124(137)179)215-136-109(77-164)207-144(127(182)121(136)176)211-132-103(17-2)205-142(125(180)119(132)174)213-134-107(75-162)208-145(212-133)128(183)122(134)177/h20,22-23,34-35,45-48,82-87,90-91,95-98,100,103-110,114,116-137,142-147,162-165,173-185H,16-17,21,24-33,36-44,49-81H2,1-15H3,(H,151,170)(H,153,186)(H,154,187)(H,155,188)(H3,150,152,190)/t85-,86+,87+,90-,91+,95-,96+,97-,98?,100-,103?,104?,105+,106?,107?,108?,109?,110?,114-,116-,117-,118+,119?,120?,121?,122?,123?,124?,125?,126?,127?,128?,129?,130?,131+,132?,133?,134?,135?,136?,137?,142?,143?,144?,145?,146?,147?/m0/s1
InChIKeyHBQOSYMGFSKVLI-MACAFKGOSA-N
MW3077.57 g/mol
LogP0.51
Rot. Bonds86
About [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl 4-[2-[2-[2-[(5S)-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(3S,6S)-6-[[(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]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-9-[3-[2-[2-[2-[5-[[1-[[15-ethyl-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,20,25,30-tetrakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-oxononoxy]ethoxy]ethoxy]ethoxy]butanoate
[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl 4-[2-[2-[2-[(5S)-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(3S,6S)-6-[[(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]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-9-[3-[2-[2-[2-[5-[[1-[[15-ethyl-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,20,25,30-tetrakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-oxononoxy]ethoxy]ethoxy]ethoxy]butanoate (PubChem CID 158430991) has the molecular formula C149H238N12O55 and a molecular weight of 3077.57 g/mol. Its IUPAC name is [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl 4-[2-[2-[2-[(5S)-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(3S,6S)-6-[[(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]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-9-[3-[2-[2-[2-[5-[[1-[[15-ethyl-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,20,25,30-tetrakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-oxononoxy]ethoxy]ethoxy]ethoxy]butanoate.
Molecular Properties
| Compound Name | [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl 4-[2-[2-[2-[(5S)-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(3S,6S)-6-[[(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]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-9-[3-[2-[2-[2-[5-[[1-[[15-ethyl-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,20,25,30-tetrakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-oxononoxy]ethoxy]ethoxy]ethoxy]butanoate |
|---|---|
| PubChem CID | 158430991 |
| Molecular Formula | C149H238N12O55 |
| Molecular Weight | 3077.57 g/mol |
| Exact Mass | 3075.62 |
| IUPAC Name | [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl 4-[2-[2-[2-[(5S)-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(3S,6S)-6-[[(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]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-9-[3-[2-[2-[2-[5-[[1-[[15-ethyl-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,20,25,30-tetrakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-oxononoxy]ethoxy]ethoxy]ethoxy]butanoate |
| SMILES | CCC1OC2OC3C(CO)OC(OC4C(Cn5nnc6c5CCCCCC6OCC(=O)CCCOCCOCCOCCOCCC(=O)NCCCC[C@@H](CC(=O)CCOCCOCCOCCOCCCC(=O)OCC5[C@H]6CCC#CCC[C@@H]56)C(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc5ccc(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)N6CCC[C@H]6[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c6ccccc6)OC)C(C)C)C(C)C)cc5)C(C)C)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC1C(O)C2O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O |
| InChI | InChI=1S/C149H238N12O55/c1-16-85(9)117(105(192-14)73-112(171)160-53-31-42-100(160)131(193-15)86(10)138(186)153-87(11)118(173)89-34-22-20-23-35-89)158(12)141(189)97(82(3)4)72-102(169)116(84(7)8)159(13)149(191)204-79-88-45-47-92(48-46-88)154-139(187)91(37-30-52-152-148(150)190)71-101(168)114(83(5)6)155-140(188)90(70-93(166)49-56-196-60-64-200-68-66-199-63-59-195-55-33-44-113(172)203-81-98-95-39-24-18-19-25-40-96(95)98)36-28-29-51-151-111(170)50-57-197-61-65-201-69-67-198-62-58-194-54-32-38-94(167)80-202-104-43-27-21-26-41-99-115(104)156-157-161(99)74-106-133-120(175)126(181)143(206-106)214-135-108(76-163)209-146(129(184)123(135)178)216-137-110(78-165)210-147(130(185)124(137)179)215-136-109(77-164)207-144(127(182)121(136)176)211-132-103(17-2)205-142(125(180)119(132)174)213-134-107(75-162)208-145(212-133)128(183)122(134)177/h20,22-23,34-35,45-48,82-87,90-91,95-98,100,103-110,114,116-137,142-147,162-165,173-185H,16-17,21,24-33,36-44,49-81H2,1-15H3,(H,151,170)(H,153,186)(H,154,187)(H,155,188)(H3,150,152,190)/t85-,86+,87+,90-,91+,95-,96+,97-,98?,100-,103?,104?,105+,106?,107?,108?,109?,110?,114-,116-,117-,118+,119?,120?,121?,122?,123?,124?,125?,126?,127?,128?,129?,130?,131+,132?,133?,134?,135?,136?,137?,142?,143?,144?,145?,146?,147?/m0/s1 |
| InChIKey | HBQOSYMGFSKVLI-MACAFKGOSA-N |
| XLogP | 0.51 |
| TPSA | 923.17 Ų |
| H-Bond Donors | 23 |
| H-Bond Acceptors | 58 |
| Rotatable Bonds | 86 |
| Heavy Atoms | 216 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3077.57 |
| LogP ≤ 5 | 0.51 |
| H-Bond Donors ≤ 5 | 23 |
| H-Bond Acceptors ≤ 10 | 58 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl 4-[2-[2-[2-[(5S)-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(3S,6S)-6-[[(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]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-9-[3-[2-[2-[2-[5-[[1-[[15-ethyl-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,20,25,30-tetrakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-oxononoxy]ethoxy]ethoxy]ethoxy]butanoate?
The IUPAC name of [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl 4-[2-[2-[2-[(5S)-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(3S,6S)-6-[[(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]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-9-[3-[2-[2-[2-[5-[[1-[[15-ethyl-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,20,25,30-tetrakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-oxononoxy]ethoxy]ethoxy]ethoxy]butanoate (CID 158430991) is [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl 4-[2-[2-[2-[(5S)-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(3S,6S)-6-[[(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]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-9-[3-[2-[2-[2-[5-[[1-[[15-ethyl-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,20,25,30-tetrakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-oxononoxy]ethoxy]ethoxy]ethoxy]butanoate.
What is the SMILES notation for [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl 4-[2-[2-[2-[(5S)-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(3S,6S)-6-[[(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]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-9-[3-[2-[2-[2-[5-[[1-[[15-ethyl-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,20,25,30-tetrakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-oxononoxy]ethoxy]ethoxy]ethoxy]butanoate?
The canonical SMILES for [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl 4-[2-[2-[2-[(5S)-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(3S,6S)-6-[[(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]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-9-[3-[2-[2-[2-[5-[[1-[[15-ethyl-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,20,25,30-tetrakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-oxononoxy]ethoxy]ethoxy]ethoxy]butanoate is CCC1OC2OC3C(CO)OC(OC4C(Cn5nnc6c5CCCCCC6OCC(=O)CCCOCCOCCOCCOCCC(=O)NCCCC[C@@H](CC(=O)CCOCCOCCOCCOCCCC(=O)OCC5[C@H]6CCC#CCC[C@@H]56)C(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc5ccc(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)N6CCC[C@H]6[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c6ccccc6)OC)C(C)C)C(C)C)cc5)C(C)C)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC1C(O)C2O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O.
What is the InChIKey of [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl 4-[2-[2-[2-[(5S)-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(3S,6S)-6-[[(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]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-9-[3-[2-[2-[2-[5-[[1-[[15-ethyl-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,20,25,30-tetrakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-oxononoxy]ethoxy]ethoxy]ethoxy]butanoate?
The InChIKey is HBQOSYMGFSKVLI-MACAFKGOSA-N. The full InChI is InChI=1S/C149H238N12O55/c1-16-85(9)117(105(192-14)73-112(171)160-53-31-42-100(160)131(193-15)86(10)138(186)153-87(11)118(173)89-34-22-20-23-35-89)158(12)141(189)97(82(3)4)72-102(169)116(84(7)8)159(13)149(191)204-79-88-45-47-92(48-46-88)154-139(187)91(37-30-52-152-148(150)190)71-101(168)114(83(5)6)155-140(188)90(70-93(166)49-56-196-60-64-200-68-66-199-63-59-195-55-33-44-113(172)203-81-98-95-39-24-18-19-25-40-96(95)98)36-28-29-51-151-111(170)50-57-197-61-65-201-69-67-198-62-58-194-54-32-38-94(167)80-202-104-43-27-21-26-41-99-115(104)156-157-161(99)74-106-133-120(175)126(181)143(206-106)214-135-108(76-163)209-146(129(184)123(135)178)216-137-110(78-165)210-147(130(185)124(137)179)215-136-109(77-164)207-144(127(182)121(136)176)211-132-103(17-2)205-142(125(180)119(132)174)213-134-107(75-162)208-145(212-133)128(183)122(134)177/h20,22-23,34-35,45-48,82-87,90-91,95-98,100,103-110,114,116-137,142-147,162-165,173-185H,16-17,21,24-33,36-44,49-81H2,1-15H3,(H,151,170)(H,153,186)(H,154,187)(H,155,188)(H3,150,152,190)/t85-,86+,87+,90-,91+,95-,96+,97-,98?,100-,103?,104?,105+,106?,107?,108?,109?,110?,114-,116-,117-,118+,119?,120?,121?,122?,123?,124?,125?,126?,127?,128?,129?,130?,131+,132?,133?,134?,135?,136?,137?,142?,143?,144?,145?,146?,147?/m0/s1.
What are the key properties of [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl 4-[2-[2-[2-[(5S)-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(3S,6S)-6-[[(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]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-9-[3-[2-[2-[2-[5-[[1-[[15-ethyl-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,20,25,30-tetrakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-oxononoxy]ethoxy]ethoxy]ethoxy]butanoate?
[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl 4-[2-[2-[2-[(5S)-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(3S,6S)-6-[[(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]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-9-[3-[2-[2-[2-[5-[[1-[[15-ethyl-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,20,25,30-tetrakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-oxononoxy]ethoxy]ethoxy]ethoxy]butanoate has a molecular weight of 3077.57 g/mol, XLogP of 0.51, 86 rotatable bonds, 23 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl 4-[2-[2-[2-[(5S)-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(3S,6S)-6-[[(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]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-9-[3-[2-[2-[2-[5-[[1-[[15-ethyl-31,32,33,34,35,36,37,38,39,40,41,42-dodecahydroxy-10,20,25,30-tetrakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-oxononoxy]ethoxy]ethoxy]ethoxy]butanoate is sourced from PubChem (CID 158430991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158430991 — identifiers, structure, computed properties (public domain)
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