[9-[9-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[2-(17-methoxy-16-methyl-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl)ethyl-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-6,9-dioxononyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate;[9-[8-[2-[2-(16,17-dimethoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-yl)ethyl-methylcarbamoyl]oxyethyldisulfanyl]-6-oxooctyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate;[9-[8-[[4-[[2-(16,17-dimethoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-yl)ethyl-methylcarbamoyl]oxymethyl]phenyl]disulfanyl]-6-oxooctyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate;(Z)-4-[2-(17-methoxy-16-methyl-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl)ethyl-methylamino]-2-[2-(methylamino)-2-oxoethyl]-4-oxobut-2-enoic acid

C205H240N20O44S4 — CID 158208838

About [9-[9-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[2-(17-methoxy-16-methyl-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl)ethyl-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-6,9-dioxononyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate;[9-[8-[2-[2-(16,17-dimethoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-yl)ethyl-methylcarbamoyl]oxyethyldisulfanyl]-6-oxooctyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate;[9-[8-[[4-[[2-(16,17-dimethoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-yl)ethyl-methylcarbamoyl]oxymethyl]phenyl]disulfanyl]-6-oxooctyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate;(Z)-4-[2-(17-methoxy-16-methyl-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl)ethyl-methylamino]-2-[2-(methylamino)-2-oxoethyl]-4-oxobut-2-enoic acid

[9-[9-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[2-(17-methoxy-16-methyl-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl)ethyl-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-6,9-dioxononyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate;[9-[8-[2-[2-(16,17-dimethoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-yl)ethyl-methylcarbamoyl]oxyethyldisulfanyl]-6-oxooctyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate;[9-[8-[[4-[[2-(16,17-dimethoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-yl)ethyl-methylcarbamoyl]oxymethyl]phenyl]disulfanyl]-6-oxooctyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate;(Z)-4-[2-(17-methoxy-16-methyl-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl)ethyl-methylamino]-2-[2-(methylamino)-2-oxoethyl]-4-oxobut-2-enoic acid (PubChem CID 158208838) has the molecular formula C205H240N20O44S4 and a molecular weight of 3816.54 g/mol. Its IUPAC name is [9-[9-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[2-(17-methoxy-16-methyl-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl)ethyl-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-6,9-dioxononyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate;[9-[8-[2-[2-(16,17-dimethoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-yl)ethyl-methylcarbamoyl]oxyethyldisulfanyl]-6-oxooctyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate;[9-[8-[[4-[[2-(16,17-dimethoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-yl)ethyl-methylcarbamoyl]oxymethyl]phenyl]disulfanyl]-6-oxooctyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate;(Z)-4-[2-(17-methoxy-16-methyl-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl)ethyl-methylamino]-2-[2-(methylamino)-2-oxoethyl]-4-oxobut-2-enoic acid.

Molecular Properties

• Compound Name: [9-[9-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[2-(17-methoxy-16-methyl-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl)ethyl-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-6,9-dioxononyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate;[9-[8-[2-[2-(16,17-dimethoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-yl)ethyl-methylcarbamoyl]oxyethyldisulfanyl]-6-oxooctyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate;[9-[8-[[4-[[2-(16,17-dimethoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-yl)ethyl-methylcarbamoyl]oxymethyl]phenyl]disulfanyl]-6-oxooctyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate;(Z)-4-[2-(17-methoxy-16-methyl-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl)ethyl-methylamino]-2-[2-(methylamino)-2-oxoethyl]-4-oxobut-2-enoic acid
• PubChem CID: 158208838
• Molecular Formula: C205H240N20O44S4
• Molecular Weight: 3816.54 g/mol
• Exact Mass: 3813.60
• IUPAC Name: [9-[9-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[2-(17-methoxy-16-methyl-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl)ethyl-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-6,9-dioxononyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate;[9-[8-[2-[2-(16,17-dimethoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-yl)ethyl-methylcarbamoyl]oxyethyldisulfanyl]-6-oxooctyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate;[9-[8-[[4-[[2-(16,17-dimethoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-yl)ethyl-methylcarbamoyl]oxymethyl]phenyl]disulfanyl]-6-oxooctyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate;(Z)-4-[2-(17-methoxy-16-methyl-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl)ethyl-methylamino]-2-[2-(methylamino)-2-oxoethyl]-4-oxobut-2-enoic acid
• SMILES: CNC(=O)C/C(=C/C(=O)N(C)CCn1c(=O)c2cc(OC)c(C)cc2c2cnc3cc4c(cc3c21)OCO4)C(=O)O.COc1cc2c(=O)n(CCN(C)C(=O)OCCSSCCC(=O)CCCCCN3C4CCCC3CC(OC(=O)Cc3cc(C)ccc3CO)C4)c3c4cc5c(cc4ncc3c2cc1OC)OCO5.COc1cc2c(=O)n(CCN(C)C(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCC(=O)CCCCCN4C5CCCC4CC(OC(=O)Cc4cc(C)ccc4CO)C5)C(C)C)cc3)c3c4cc5c(cc4ncc3c2cc1C)OCO5.COc1cc2c(=O)n(CCN(C)C(=O)OCc3ccc(SSCCC(=O)CCCCCN4C5CCCC4CC(OC(=O)Cc4cc(C)ccc4CO)C5)cc3)c3c4cc5c(cc4ncc3c2cc1OC)OCO5
• InChI: InChI=1S/C69H86N8O14.C56H64N4O11S2.C51H62N4O11S2.C29H28N4O8/c1-41(2)64(74-62(81)23-22-51(79)15-8-7-9-25-76-49-13-10-14-50(76)33-52(32-49)91-63(82)31-47-28-42(3)16-19-46(47)38-78)58(80)30-45(12-11-24-71-68(70)85)66(83)73-48-20-17-44(18-21-48)39-88-69(86)75(5)26-27-77-65-55-35-60-61(90-40-89-60)36-57(55)72-37-56(65)53-29-43(4)59(87-6)34-54(53)67(77)84;1-35-12-15-37(32-61)38(23-35)24-53(63)71-42-25-39-9-8-10-40(26-42)59(39)19-7-5-6-11-41(62)18-22-72-73-43-16-13-36(14-17-43)33-68-56(65)58(2)20-21-60-54-46-29-51-52(70-34-69-51)30-48(46)57-31-47(54)44-27-49(66-3)50(67-4)28-45(44)55(60)64;1-32-12-13-33(30-56)34(21-32)22-48(58)66-38-23-35-9-8-10-36(24-38)54(35)15-7-5-6-11-37(57)14-19-67-68-20-18-63-51(60)53(2)16-17-55-49-41-27-46-47(65-31-64-46)28-43(41)52-29-42(49)39-25-44(61-3)45(62-4)26-40(39)50(55)59;1-15-7-17-18(10-22(15)39-4)28(36)33(6-5-32(3)26(35)9-16(29(37)38)8-25(34)30-2)27-19-11-23-24(41-14-40-23)12-21(19)31-13-20(17)27/h16-21,28-29,34-37,41,45,49-50,52,64,78H,7-15,22-27,30-33,38-40H2,1-6H3,(H,73,83)(H,74,81)(H3,70,71,85);12-17,23,27-31,39-40,42,61H,5-11,18-22,24-26,32-34H2,1-4H3;12-13,21,25-29,35-36,38,56H,5-11,14-20,22-24,30-31H2,1-4H3;7,9-13H,5-6,8,14H2,1-4H3,(H,30,34)(H,37,38)/b;;;16-9-/t45-,49?,50?,52?,64+;;;/m1.../s1
• InChIKey: GBUZMRZREUBZGZ-BEMBVALFSA-N
• XLogP: 29.70
• TPSA: 775.02 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 58
• Rotatable Bonds: 82
• Heavy Atoms: 273
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3816.54
LogP ≤ 5	29.70
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	58

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [9-[9-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[2-(17-methoxy-16-methyl-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl)ethyl-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-6,9-dioxononyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate;[9-[8-[2-[2-(16,17-dimethoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-yl)ethyl-methylcarbamoyl]oxyethyldisulfanyl]-6-oxooctyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate;[9-[8-[[4-[[2-(16,17-dimethoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-yl)ethyl-methylcarbamoyl]oxymethyl]phenyl]disulfanyl]-6-oxooctyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate;(Z)-4-[2-(17-methoxy-16-methyl-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl)ethyl-methylamino]-2-[2-(methylamino)-2-oxoethyl]-4-oxobut-2-enoic acid?

The IUPAC name of [9-[9-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[2-(17-methoxy-16-methyl-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl)ethyl-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-6,9-dioxononyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate;[9-[8-[2-[2-(16,17-dimethoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-yl)ethyl-methylcarbamoyl]oxyethyldisulfanyl]-6-oxooctyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate;[9-[8-[[4-[[2-(16,17-dimethoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-yl)ethyl-methylcarbamoyl]oxymethyl]phenyl]disulfanyl]-6-oxooctyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate;(Z)-4-[2-(17-methoxy-16-methyl-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl)ethyl-methylamino]-2-[2-(methylamino)-2-oxoethyl]-4-oxobut-2-enoic acid (CID 158208838) is [9-[9-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[2-(17-methoxy-16-methyl-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl)ethyl-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-6,9-dioxononyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate;[9-[8-[2-[2-(16,17-dimethoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-yl)ethyl-methylcarbamoyl]oxyethyldisulfanyl]-6-oxooctyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate;[9-[8-[[4-[[2-(16,17-dimethoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-yl)ethyl-methylcarbamoyl]oxymethyl]phenyl]disulfanyl]-6-oxooctyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate;(Z)-4-[2-(17-methoxy-16-methyl-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl)ethyl-methylamino]-2-[2-(methylamino)-2-oxoethyl]-4-oxobut-2-enoic acid.

What is the SMILES notation for [9-[9-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[2-(17-methoxy-16-methyl-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl)ethyl-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-6,9-dioxononyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate;[9-[8-[2-[2-(16,17-dimethoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-yl)ethyl-methylcarbamoyl]oxyethyldisulfanyl]-6-oxooctyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate;[9-[8-[[4-[[2-(16,17-dimethoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-yl)ethyl-methylcarbamoyl]oxymethyl]phenyl]disulfanyl]-6-oxooctyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate;(Z)-4-[2-(17-methoxy-16-methyl-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl)ethyl-methylamino]-2-[2-(methylamino)-2-oxoethyl]-4-oxobut-2-enoic acid?

The canonical SMILES for [9-[9-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[2-(17-methoxy-16-methyl-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl)ethyl-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-6,9-dioxononyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate;[9-[8-[2-[2-(16,17-dimethoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-yl)ethyl-methylcarbamoyl]oxyethyldisulfanyl]-6-oxooctyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate;[9-[8-[[4-[[2-(16,17-dimethoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-yl)ethyl-methylcarbamoyl]oxymethyl]phenyl]disulfanyl]-6-oxooctyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate;(Z)-4-[2-(17-methoxy-16-methyl-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl)ethyl-methylamino]-2-[2-(methylamino)-2-oxoethyl]-4-oxobut-2-enoic acid is CNC(=O)C/C(=C/C(=O)N(C)CCn1c(=O)c2cc(OC)c(C)cc2c2cnc3cc4c(cc3c21)OCO4)C(=O)O.COc1cc2c(=O)n(CCN(C)C(=O)OCCSSCCC(=O)CCCCCN3C4CCCC3CC(OC(=O)Cc3cc(C)ccc3CO)C4)c3c4cc5c(cc4ncc3c2cc1OC)OCO5.COc1cc2c(=O)n(CCN(C)C(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCC(=O)CCCCCN4C5CCCC4CC(OC(=O)Cc4cc(C)ccc4CO)C5)C(C)C)cc3)c3c4cc5c(cc4ncc3c2cc1C)OCO5.COc1cc2c(=O)n(CCN(C)C(=O)OCc3ccc(SSCCC(=O)CCCCCN4C5CCCC4CC(OC(=O)Cc4cc(C)ccc4CO)C5)cc3)c3c4cc5c(cc4ncc3c2cc1OC)OCO5.

What is the InChIKey of [9-[9-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[2-(17-methoxy-16-methyl-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl)ethyl-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-6,9-dioxononyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate;[9-[8-[2-[2-(16,17-dimethoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-yl)ethyl-methylcarbamoyl]oxyethyldisulfanyl]-6-oxooctyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate;[9-[8-[[4-[[2-(16,17-dimethoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-yl)ethyl-methylcarbamoyl]oxymethyl]phenyl]disulfanyl]-6-oxooctyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate;(Z)-4-[2-(17-methoxy-16-methyl-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl)ethyl-methylamino]-2-[2-(methylamino)-2-oxoethyl]-4-oxobut-2-enoic acid?

The InChIKey is GBUZMRZREUBZGZ-BEMBVALFSA-N. The full InChI is InChI=1S/C69H86N8O14.C56H64N4O11S2.C51H62N4O11S2.C29H28N4O8/c1-41(2)64(74-62(81)23-22-51(79)15-8-7-9-25-76-49-13-10-14-50(76)33-52(32-49)91-63(82)31-47-28-42(3)16-19-46(47)38-78)58(80)30-45(12-11-24-71-68(70)85)66(83)73-48-20-17-44(18-21-48)39-88-69(86)75(5)26-27-77-65-55-35-60-61(90-40-89-60)36-57(55)72-37-56(65)53-29-43(4)59(87-6)34-54(53)67(77)84;1-35-12-15-37(32-61)38(23-35)24-53(63)71-42-25-39-9-8-10-40(26-42)59(39)19-7-5-6-11-41(62)18-22-72-73-43-16-13-36(14-17-43)33-68-56(65)58(2)20-21-60-54-46-29-51-52(70-34-69-51)30-48(46)57-31-47(54)44-27-49(66-3)50(67-4)28-45(44)55(60)64;1-32-12-13-33(30-56)34(21-32)22-48(58)66-38-23-35-9-8-10-36(24-38)54(35)15-7-5-6-11-37(57)14-19-67-68-20-18-63-51(60)53(2)16-17-55-49-41-27-46-47(65-31-64-46)28-43(41)52-29-42(49)39-25-44(61-3)45(62-4)26-40(39)50(55)59;1-15-7-17-18(10-22(15)39-4)28(36)33(6-5-32(3)26(35)9-16(29(37)38)8-25(34)30-2)27-19-11-23-24(41-14-40-23)12-21(19)31-13-20(17)27/h16-21,28-29,34-37,41,45,49-50,52,64,78H,7-15,22-27,30-33,38-40H2,1-6H3,(H,73,83)(H,74,81)(H3,70,71,85);12-17,23,27-31,39-40,42,61H,5-11,18-22,24-26,32-34H2,1-4H3;12-13,21,25-29,35-36,38,56H,5-11,14-20,22-24,30-31H2,1-4H3;7,9-13H,5-6,8,14H2,1-4H3,(H,30,34)(H,37,38)/b;;;16-9-/t45-,49?,50?,52?,64+;;;/m1.../s1.

What are the key properties of [9-[9-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[2-(17-methoxy-16-methyl-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl)ethyl-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-6,9-dioxononyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate;[9-[8-[2-[2-(16,17-dimethoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-yl)ethyl-methylcarbamoyl]oxyethyldisulfanyl]-6-oxooctyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate;[9-[8-[[4-[[2-(16,17-dimethoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-yl)ethyl-methylcarbamoyl]oxymethyl]phenyl]disulfanyl]-6-oxooctyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate;(Z)-4-[2-(17-methoxy-16-methyl-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl)ethyl-methylamino]-2-[2-(methylamino)-2-oxoethyl]-4-oxobut-2-enoic acid?

[9-[9-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[2-(17-methoxy-16-methyl-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl)ethyl-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-6,9-dioxononyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate;[9-[8-[2-[2-(16,17-dimethoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-yl)ethyl-methylcarbamoyl]oxyethyldisulfanyl]-6-oxooctyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate;[9-[8-[[4-[[2-(16,17-dimethoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-yl)ethyl-methylcarbamoyl]oxymethyl]phenyl]disulfanyl]-6-oxooctyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate;(Z)-4-[2-(17-methoxy-16-methyl-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl)ethyl-methylamino]-2-[2-(methylamino)-2-oxoethyl]-4-oxobut-2-enoic acid has a molecular weight of 3816.54 g/mol, XLogP of 29.70, 82 rotatable bonds, 9 hydrogen bond donors, and 58 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[9-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[2-(17-methoxy-16-methyl-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl)ethyl-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-6,9-dioxononyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate;[9-[8-[2-[2-(16,17-dimethoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-yl)ethyl-methylcarbamoyl]oxyethyldisulfanyl]-6-oxooctyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate;[9-[8-[[4-[[2-(16,17-dimethoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-yl)ethyl-methylcarbamoyl]oxymethyl]phenyl]disulfanyl]-6-oxooctyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate;(Z)-4-[2-(17-methoxy-16-methyl-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-21-yl)ethyl-methylamino]-2-[2-(methylamino)-2-oxoethyl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 158208838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).