2-[3-[2-[2-[2-[2-[4-[2-[[(5S)-9-[2-[2-[2-[7-[5-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-7-oxononyl]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-[[(5S)-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-9-[2-[2-[2-[7-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-7-oxononyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethanesulfonic acid

C231H335F4N29O62S2 — CID 160738599

About 2-[3-[2-[2-[2-[2-[4-[2-[[(5S)-9-[2-[2-[2-[7-[5-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-7-oxononyl]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-[[(5S)-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-9-[2-[2-[2-[7-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-7-oxononyl]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-[[(5S)-9-[2-[2-[2-[7-[5-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-7-oxononyl]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-[[(5S)-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-9-[2-[2-[2-[7-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-7-oxononyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethanesulfonic acid (PubChem CID 160738599) has the molecular formula C231H335F4N29O62S2 and a molecular weight of 4650.49 g/mol. Its IUPAC name is 2-[3-[2-[2-[2-[2-[4-[2-[[(5S)-9-[2-[2-[2-[7-[5-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-7-oxononyl]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-[[(5S)-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-9-[2-[2-[2-[7-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-7-oxononyl]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-[[(5S)-9-[2-[2-[2-[7-[5-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-7-oxononyl]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-[[(5S)-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-9-[2-[2-[2-[7-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-7-oxononyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethanesulfonic acid
• PubChem CID: 160738599
• Molecular Formula: C231H335F4N29O62S2
• Molecular Weight: 4650.49 g/mol
• Exact Mass: 4647.33
• IUPAC Name: 2-[3-[2-[2-[2-[2-[4-[2-[[(5S)-9-[2-[2-[2-[7-[5-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-7-oxononyl]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-[[(5S)-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-9-[2-[2-[2-[7-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-7-oxononyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethanesulfonic acid
• SMILES: CCCC1O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CNC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)[C@@H](CCCCNC(=O)COC3CCCCCc4c3nnn4CCOCCOCCOCCOCCC(=O)NCCS(=O)(=O)O)CC(=O)CCOCCOCCOCCOCCCC(=O)CCC(=O)N3Cc4ccccc4-c4c(nnn4CCOCCOCCOCCNC)-c4ccccc43)C(C)C)cc2)O1.CCCCOCCOCCOCCn1nnc2c1-c1ccccc1N(C(=O)CCC(=O)CCCOCCOCCOCCOCCC(=O)C[C@H](CCCCNC(=O)COC1CCCCCc3c1nnn3CCOCCOCCOCCOCCC(=O)NCCS(=O)(=O)O)C(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCC(=O)[C@@]34OC(CCC)O[C@@H]3C[C@H]3[C@@H]5C[C@H](F)C6=CC(=O)C=C[C@]6(C)[C@@]5(F)[C@@H](O)C[C@@]34C)cc1)C(C)C)Cc1ccccc1-2
• InChI: InChI=1S/C116H168F2N14O31S.C115H167F2N15O31S/c1-7-9-46-149-52-58-155-63-57-154-51-45-132-108-89-27-15-16-28-94(89)130(76-83-23-13-14-26-88(83)106(108)126-129-132)103(141)36-35-85(133)25-20-47-150-53-59-156-64-65-157-60-54-151-48-38-87(135)69-81(22-17-18-41-120-102(140)78-160-97-30-12-10-11-29-95-107(97)127-128-131(95)44-50-153-56-62-159-67-66-158-61-55-152-49-39-101(139)121-43-68-164(146,147)148)110(143)125-105(79(3)4)96(136)70-82(24-19-42-122-111(119)144)109(142)124-84-33-31-80(32-34-84)77-161-112(145)123-75-99(138)116-100(162-104(163-116)21-8-2)73-90-91-72-93(117)92-71-86(134)37-40-113(92,5)115(91,118)98(137)74-114(90,116)6;1-7-19-103-162-99-72-89-90-71-92(116)91-70-85(134)35-38-112(91,4)114(90,117)97(137)73-113(89,5)115(99,163-103)98(138)74-123-111(145)161-76-79-29-31-83(32-30-79)124-108(142)81(22-17-40-122-110(118)144)69-95(136)104(78(2)3)125-109(143)80(20-15-16-39-120-101(140)77-160-96-28-10-8-9-27-94-106(96)127-128-131(94)43-49-153-55-61-159-66-65-157-59-53-151-47-37-100(139)121-42-67-164(146,147)148)68-86(135)36-46-150-52-58-156-64-63-155-57-51-149-45-18-23-84(133)33-34-102(141)130-75-82-21-11-12-24-87(82)107-105(88-25-13-14-26-93(88)130)126-129-132(107)44-50-154-56-62-158-60-54-152-48-41-119-6/h13-16,23,26-28,31-34,37,40,71,79,81-82,90-91,93,97-98,100,104-105,137H,7-12,17-22,24-25,29-30,35-36,38-39,41-70,72-78H2,1-6H3,(H,120,140)(H,121,139)(H,123,145)(H,124,142)(H,125,143)(H3,119,122,144)(H,146,147,148);11-14,21,24-26,29-32,35,38,70,78,80-81,89-90,92,96-97,99,103-104,119,137H,7-10,15-20,22-23,27-28,33-34,36-37,39-69,71-77H2,1-6H3,(H,120,140)(H,121,139)(H,123,145)(H,124,142)(H,125,143)(H3,118,122,144)(H,146,147,148)/t81-,82+,90-,91-,93-,97?,98-,100+,104?,105-,113-,114-,115-,116+;80-,81+,89-,90-,92-,96?,97-,99+,103?,104-,112-,113-,114-,115+/m00/s1
• InChIKey: RVGTTWYYDRMQGI-IRZOMJEASA-N
• XLogP: 19.40
• TPSA: 1173.53 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 73
• Rotatable Bonds: 156
• Heavy Atoms: 328
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4650.49
LogP ≤ 5	19.40
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	73

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[2-[2-[2-[4-[2-[[(5S)-9-[2-[2-[2-[7-[5-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-7-oxononyl]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-[[(5S)-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-9-[2-[2-[2-[7-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-7-oxononyl]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-[[(5S)-9-[2-[2-[2-[7-[5-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-7-oxononyl]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-[[(5S)-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-9-[2-[2-[2-[7-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-7-oxononyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethanesulfonic acid (CID 160738599) is 2-[3-[2-[2-[2-[2-[4-[2-[[(5S)-9-[2-[2-[2-[7-[5-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-7-oxononyl]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-[[(5S)-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-9-[2-[2-[2-[7-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-7-oxononyl]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-[[(5S)-9-[2-[2-[2-[7-[5-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-7-oxononyl]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-[[(5S)-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-9-[2-[2-[2-[7-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-7-oxononyl]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-[[(5S)-9-[2-[2-[2-[7-[5-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-7-oxononyl]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-[[(5S)-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-9-[2-[2-[2-[7-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-7-oxononyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethanesulfonic acid is CCCC1O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CNC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)[C@@H](CCCCNC(=O)COC3CCCCCc4c3nnn4CCOCCOCCOCCOCCC(=O)NCCS(=O)(=O)O)CC(=O)CCOCCOCCOCCOCCCC(=O)CCC(=O)N3Cc4ccccc4-c4c(nnn4CCOCCOCCOCCNC)-c4ccccc43)C(C)C)cc2)O1.CCCCOCCOCCOCCn1nnc2c1-c1ccccc1N(C(=O)CCC(=O)CCCOCCOCCOCCOCCC(=O)C[C@H](CCCCNC(=O)COC1CCCCCc3c1nnn3CCOCCOCCOCCOCCC(=O)NCCS(=O)(=O)O)C(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCC(=O)[C@@]34OC(CCC)O[C@@H]3C[C@H]3[C@@H]5C[C@H](F)C6=CC(=O)C=C[C@]6(C)[C@@]5(F)[C@@H](O)C[C@@]34C)cc1)C(C)C)Cc1ccccc1-2.

What is the InChIKey of 2-[3-[2-[2-[2-[2-[4-[2-[[(5S)-9-[2-[2-[2-[7-[5-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-7-oxononyl]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-[[(5S)-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-9-[2-[2-[2-[7-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-7-oxononyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethanesulfonic acid?

The InChIKey is RVGTTWYYDRMQGI-IRZOMJEASA-N. The full InChI is InChI=1S/C116H168F2N14O31S.C115H167F2N15O31S/c1-7-9-46-149-52-58-155-63-57-154-51-45-132-108-89-27-15-16-28-94(89)130(76-83-23-13-14-26-88(83)106(108)126-129-132)103(141)36-35-85(133)25-20-47-150-53-59-156-64-65-157-60-54-151-48-38-87(135)69-81(22-17-18-41-120-102(140)78-160-97-30-12-10-11-29-95-107(97)127-128-131(95)44-50-153-56-62-159-67-66-158-61-55-152-49-39-101(139)121-43-68-164(146,147)148)110(143)125-105(79(3)4)96(136)70-82(24-19-42-122-111(119)144)109(142)124-84-33-31-80(32-34-84)77-161-112(145)123-75-99(138)116-100(162-104(163-116)21-8-2)73-90-91-72-93(117)92-71-86(134)37-40-113(92,5)115(91,118)98(137)74-114(90,116)6;1-7-19-103-162-99-72-89-90-71-92(116)91-70-85(134)35-38-112(91,4)114(90,117)97(137)73-113(89,5)115(99,163-103)98(138)74-123-111(145)161-76-79-29-31-83(32-30-79)124-108(142)81(22-17-40-122-110(118)144)69-95(136)104(78(2)3)125-109(143)80(20-15-16-39-120-101(140)77-160-96-28-10-8-9-27-94-106(96)127-128-131(94)43-49-153-55-61-159-66-65-157-59-53-151-47-37-100(139)121-42-67-164(146,147)148)68-86(135)36-46-150-52-58-156-64-63-155-57-51-149-45-18-23-84(133)33-34-102(141)130-75-82-21-11-12-24-87(82)107-105(88-25-13-14-26-93(88)130)126-129-132(107)44-50-154-56-62-158-60-54-152-48-41-119-6/h13-16,23,26-28,31-34,37,40,71,79,81-82,90-91,93,97-98,100,104-105,137H,7-12,17-22,24-25,29-30,35-36,38-39,41-70,72-78H2,1-6H3,(H,120,140)(H,121,139)(H,123,145)(H,124,142)(H,125,143)(H3,119,122,144)(H,146,147,148);11-14,21,24-26,29-32,35,38,70,78,80-81,89-90,92,96-97,99,103-104,119,137H,7-10,15-20,22-23,27-28,33-34,36-37,39-69,71-77H2,1-6H3,(H,120,140)(H,121,139)(H,123,145)(H,124,142)(H,125,143)(H3,118,122,144)(H,146,147,148)/t81-,82+,90-,91-,93-,97?,98-,100+,104?,105-,113-,114-,115-,116+;80-,81+,89-,90-,92-,96?,97-,99+,103?,104-,112-,113-,114-,115+/m00/s1.

What are the key properties of 2-[3-[2-[2-[2-[2-[4-[2-[[(5S)-9-[2-[2-[2-[7-[5-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-7-oxononyl]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-[[(5S)-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-9-[2-[2-[2-[7-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-7-oxononyl]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-[[(5S)-9-[2-[2-[2-[7-[5-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-7-oxononyl]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-[[(5S)-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-9-[2-[2-[2-[7-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-7-oxononyl]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 4650.49 g/mol, XLogP of 19.40, 156 rotatable bonds, 19 hydrogen bond donors, and 73 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[2-[2-[2-[4-[2-[[(5S)-9-[2-[2-[2-[7-[5-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-7-oxononyl]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-[[(5S)-5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyl]-9-[2-[2-[2-[7-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]-7-oxononyl]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 160738599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).