(3S)-7-[[(4R)-4-benzyl-5-[[8-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2,8-dioxooctyl]amino]-2,5-dioxopentyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4,7-dioxoheptanoic acid;(3S)-7-[[(4R)-4-benzyl-5-[[8-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2,8-dioxooctyl]amino]-2,5-dioxopentyl]amino]-3-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4,7-dioxoheptanoic acid;tert-butyl (3S)-7-[[(4R)-4-benzyl-5-[[8-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2,8-dioxooctyl]amino]-2,5-dioxopentyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4,7-dioxoheptanoate

C188H216F3N21O45 — CID 160930250

About (3S)-7-[[(4R)-4-benzyl-5-[[8-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2,8-dioxooctyl]amino]-2,5-dioxopentyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4,7-dioxoheptanoic acid;(3S)-7-[[(4R)-4-benzyl-5-[[8-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2,8-dioxooctyl]amino]-2,5-dioxopentyl]amino]-3-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4,7-dioxoheptanoic acid;tert-butyl (3S)-7-[[(4R)-4-benzyl-5-[[8-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2,8-dioxooctyl]amino]-2,5-dioxopentyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4,7-dioxoheptanoate

(3S)-7-[[(4R)-4-benzyl-5-[[8-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2,8-dioxooctyl]amino]-2,5-dioxopentyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4,7-dioxoheptanoic acid;(3S)-7-[[(4R)-4-benzyl-5-[[8-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2,8-dioxooctyl]amino]-2,5-dioxopentyl]amino]-3-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4,7-dioxoheptanoic acid;tert-butyl (3S)-7-[[(4R)-4-benzyl-5-[[8-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2,8-dioxooctyl]amino]-2,5-dioxopentyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4,7-dioxoheptanoate (PubChem CID 160930250) has the molecular formula C188H216F3N21O45 and a molecular weight of 3546.89 g/mol. Its IUPAC name is (3S)-7-[[(4R)-4-benzyl-5-[[8-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2,8-dioxooctyl]amino]-2,5-dioxopentyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4,7-dioxoheptanoic acid;(3S)-7-[[(4R)-4-benzyl-5-[[8-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2,8-dioxooctyl]amino]-2,5-dioxopentyl]amino]-3-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4,7-dioxoheptanoic acid;tert-butyl (3S)-7-[[(4R)-4-benzyl-5-[[8-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2,8-dioxooctyl]amino]-2,5-dioxopentyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4,7-dioxoheptanoate.

Molecular Properties

• Compound Name: (3S)-7-[[(4R)-4-benzyl-5-[[8-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2,8-dioxooctyl]amino]-2,5-dioxopentyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4,7-dioxoheptanoic acid;(3S)-7-[[(4R)-4-benzyl-5-[[8-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2,8-dioxooctyl]amino]-2,5-dioxopentyl]amino]-3-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4,7-dioxoheptanoic acid;tert-butyl (3S)-7-[[(4R)-4-benzyl-5-[[8-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2,8-dioxooctyl]amino]-2,5-dioxopentyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4,7-dioxoheptanoate
• PubChem CID: 160930250
• Molecular Formula: C188H216F3N21O45
• Molecular Weight: 3546.89 g/mol
• Exact Mass: 3544.52
• IUPAC Name: (3S)-7-[[(4R)-4-benzyl-5-[[8-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2,8-dioxooctyl]amino]-2,5-dioxopentyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4,7-dioxoheptanoic acid;(3S)-7-[[(4R)-4-benzyl-5-[[8-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2,8-dioxooctyl]amino]-2,5-dioxopentyl]amino]-3-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4,7-dioxoheptanoic acid;tert-butyl (3S)-7-[[(4R)-4-benzyl-5-[[8-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2,8-dioxooctyl]amino]-2,5-dioxopentyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4,7-dioxoheptanoate
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)CCCCCC(=O)CNC(=O)C(CC(=O)CNC(=O)CCC(=O)[C@H](CC(=O)O)NC(=O)CCCCCN1C(=O)CC(C)C1=O)Cc1ccccc1)CC3.CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)CCCCCC(=O)CNC(=O)[C@@H](CC(=O)CNC(=O)CCC(=O)[C@H](CC(=O)O)NC(=O)CCCCCN1C(=O)C=CC1=O)Cc1ccccc1)CC3.CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)CCCCCC(=O)CNC(=O)[C@@H](CC(=O)CNC(=O)CCC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)CCCCCN1C(=O)C=CC1=O)Cc1ccccc1)CC3
• InChI: InChI=1S/C65H76FN7O15.C62H72FN7O15.C61H68FN7O15/c1-6-65(86)45-30-50-60-43(35-73(50)62(84)44(45)36-87-63(65)85)59-47(22-21-42-37(2)46(66)31-49(71-60)58(42)59)69-53(78)19-13-8-12-18-40(74)33-68-61(83)39(28-38-16-10-7-11-17-38)29-41(75)34-67-52(77)24-23-51(76)48(32-57(82)88-64(3,4)5)70-54(79)20-14-9-15-27-72-55(80)25-26-56(72)81;1-4-62(84)43-27-48-57-41(32-70(48)60(82)42(43)33-85-61(62)83)56-45(20-19-40-35(3)44(63)28-47(68-57)55(40)56)66-51(75)17-11-6-10-16-38(71)30-65-58(80)37(25-36-14-8-5-9-15-36)26-39(72)31-64-50(74)22-21-49(73)46(29-54(78)79)67-52(76)18-12-7-13-23-69-53(77)24-34(2)59(69)81;1-3-61(83)42-27-47-57-40(32-69(47)59(81)41(42)33-84-60(61)82)56-44(19-18-39-34(2)43(62)28-46(67-57)55(39)56)65-50(74)16-10-5-9-15-37(70)30-64-58(80)36(25-35-13-7-4-8-14-35)26-38(71)31-63-49(73)21-20-48(72)45(29-54(78)79)66-51(75)17-11-6-12-24-68-52(76)22-23-53(68)77/h7,10-11,16-17,25-26,30-31,39,47-48,86H,6,8-9,12-15,18-24,27-29,32-36H2,1-5H3,(H,67,77)(H,68,83)(H,69,78)(H,70,79);5,8-9,14-15,27-28,34,37,45-46,84H,4,6-7,10-13,16-26,29-33H2,1-3H3,(H,64,74)(H,65,80)(H,66,75)(H,67,76)(H,78,79);4,7-8,13-14,22-23,27-28,36,44-45,83H,3,5-6,9-12,15-21,24-26,29-33H2,1-2H3,(H,63,73)(H,64,80)(H,65,74)(H,66,75)(H,78,79)/t39-,47+,48+,65+;34?,37?,45-,46-,62-;36-,44+,45+,61+/m101/s1
• InChIKey: STEAXPRLBOJQTB-JLEQANEGSA-N
• XLogP: 13.71
• TPSA: 960.13 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 49
• Rotatable Bonds: 90
• Heavy Atoms: 257
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3546.89
LogP ≤ 5	13.71
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	49

Frequently Asked Questions

What is the IUPAC name of (3S)-7-[[(4R)-4-benzyl-5-[[8-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2,8-dioxooctyl]amino]-2,5-dioxopentyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4,7-dioxoheptanoic acid;(3S)-7-[[(4R)-4-benzyl-5-[[8-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2,8-dioxooctyl]amino]-2,5-dioxopentyl]amino]-3-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4,7-dioxoheptanoic acid;tert-butyl (3S)-7-[[(4R)-4-benzyl-5-[[8-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2,8-dioxooctyl]amino]-2,5-dioxopentyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4,7-dioxoheptanoate?

The IUPAC name of (3S)-7-[[(4R)-4-benzyl-5-[[8-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2,8-dioxooctyl]amino]-2,5-dioxopentyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4,7-dioxoheptanoic acid;(3S)-7-[[(4R)-4-benzyl-5-[[8-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2,8-dioxooctyl]amino]-2,5-dioxopentyl]amino]-3-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4,7-dioxoheptanoic acid;tert-butyl (3S)-7-[[(4R)-4-benzyl-5-[[8-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2,8-dioxooctyl]amino]-2,5-dioxopentyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4,7-dioxoheptanoate (CID 160930250) is (3S)-7-[[(4R)-4-benzyl-5-[[8-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2,8-dioxooctyl]amino]-2,5-dioxopentyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4,7-dioxoheptanoic acid;(3S)-7-[[(4R)-4-benzyl-5-[[8-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2,8-dioxooctyl]amino]-2,5-dioxopentyl]amino]-3-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4,7-dioxoheptanoic acid;tert-butyl (3S)-7-[[(4R)-4-benzyl-5-[[8-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2,8-dioxooctyl]amino]-2,5-dioxopentyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4,7-dioxoheptanoate.

What is the SMILES notation for (3S)-7-[[(4R)-4-benzyl-5-[[8-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2,8-dioxooctyl]amino]-2,5-dioxopentyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4,7-dioxoheptanoic acid;(3S)-7-[[(4R)-4-benzyl-5-[[8-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2,8-dioxooctyl]amino]-2,5-dioxopentyl]amino]-3-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4,7-dioxoheptanoic acid;tert-butyl (3S)-7-[[(4R)-4-benzyl-5-[[8-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2,8-dioxooctyl]amino]-2,5-dioxopentyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4,7-dioxoheptanoate?

The canonical SMILES for (3S)-7-[[(4R)-4-benzyl-5-[[8-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2,8-dioxooctyl]amino]-2,5-dioxopentyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4,7-dioxoheptanoic acid;(3S)-7-[[(4R)-4-benzyl-5-[[8-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2,8-dioxooctyl]amino]-2,5-dioxopentyl]amino]-3-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4,7-dioxoheptanoic acid;tert-butyl (3S)-7-[[(4R)-4-benzyl-5-[[8-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2,8-dioxooctyl]amino]-2,5-dioxopentyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4,7-dioxoheptanoate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)CCCCCC(=O)CNC(=O)C(CC(=O)CNC(=O)CCC(=O)[C@H](CC(=O)O)NC(=O)CCCCCN1C(=O)CC(C)C1=O)Cc1ccccc1)CC3.CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)CCCCCC(=O)CNC(=O)[C@@H](CC(=O)CNC(=O)CCC(=O)[C@H](CC(=O)O)NC(=O)CCCCCN1C(=O)C=CC1=O)Cc1ccccc1)CC3.CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)CCCCCC(=O)CNC(=O)[C@@H](CC(=O)CNC(=O)CCC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)CCCCCN1C(=O)C=CC1=O)Cc1ccccc1)CC3.

What is the InChIKey of (3S)-7-[[(4R)-4-benzyl-5-[[8-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2,8-dioxooctyl]amino]-2,5-dioxopentyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4,7-dioxoheptanoic acid;(3S)-7-[[(4R)-4-benzyl-5-[[8-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2,8-dioxooctyl]amino]-2,5-dioxopentyl]amino]-3-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4,7-dioxoheptanoic acid;tert-butyl (3S)-7-[[(4R)-4-benzyl-5-[[8-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2,8-dioxooctyl]amino]-2,5-dioxopentyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4,7-dioxoheptanoate?

The InChIKey is STEAXPRLBOJQTB-JLEQANEGSA-N. The full InChI is InChI=1S/C65H76FN7O15.C62H72FN7O15.C61H68FN7O15/c1-6-65(86)45-30-50-60-43(35-73(50)62(84)44(45)36-87-63(65)85)59-47(22-21-42-37(2)46(66)31-49(71-60)58(42)59)69-53(78)19-13-8-12-18-40(74)33-68-61(83)39(28-38-16-10-7-11-17-38)29-41(75)34-67-52(77)24-23-51(76)48(32-57(82)88-64(3,4)5)70-54(79)20-14-9-15-27-72-55(80)25-26-56(72)81;1-4-62(84)43-27-48-57-41(32-70(48)60(82)42(43)33-85-61(62)83)56-45(20-19-40-35(3)44(63)28-47(68-57)55(40)56)66-51(75)17-11-6-10-16-38(71)30-65-58(80)37(25-36-14-8-5-9-15-36)26-39(72)31-64-50(74)22-21-49(73)46(29-54(78)79)67-52(76)18-12-7-13-23-69-53(77)24-34(2)59(69)81;1-3-61(83)42-27-47-57-40(32-69(47)59(81)41(42)33-84-60(61)82)56-44(19-18-39-34(2)43(62)28-46(67-57)55(39)56)65-50(74)16-10-5-9-15-37(70)30-64-58(80)36(25-35-13-7-4-8-14-35)26-38(71)31-63-49(73)21-20-48(72)45(29-54(78)79)66-51(75)17-11-6-12-24-68-52(76)22-23-53(68)77/h7,10-11,16-17,25-26,30-31,39,47-48,86H,6,8-9,12-15,18-24,27-29,32-36H2,1-5H3,(H,67,77)(H,68,83)(H,69,78)(H,70,79);5,8-9,14-15,27-28,34,37,45-46,84H,4,6-7,10-13,16-26,29-33H2,1-3H3,(H,64,74)(H,65,80)(H,66,75)(H,67,76)(H,78,79);4,7-8,13-14,22-23,27-28,36,44-45,83H,3,5-6,9-12,15-21,24-26,29-33H2,1-2H3,(H,63,73)(H,64,80)(H,65,74)(H,66,75)(H,78,79)/t39-,47+,48+,65+;34?,37?,45-,46-,62-;36-,44+,45+,61+/m101/s1.

What are the key properties of (3S)-7-[[(4R)-4-benzyl-5-[[8-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2,8-dioxooctyl]amino]-2,5-dioxopentyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4,7-dioxoheptanoic acid;(3S)-7-[[(4R)-4-benzyl-5-[[8-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2,8-dioxooctyl]amino]-2,5-dioxopentyl]amino]-3-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4,7-dioxoheptanoic acid;tert-butyl (3S)-7-[[(4R)-4-benzyl-5-[[8-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2,8-dioxooctyl]amino]-2,5-dioxopentyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4,7-dioxoheptanoate?

(3S)-7-[[(4R)-4-benzyl-5-[[8-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2,8-dioxooctyl]amino]-2,5-dioxopentyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4,7-dioxoheptanoic acid;(3S)-7-[[(4R)-4-benzyl-5-[[8-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2,8-dioxooctyl]amino]-2,5-dioxopentyl]amino]-3-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4,7-dioxoheptanoic acid;tert-butyl (3S)-7-[[(4R)-4-benzyl-5-[[8-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2,8-dioxooctyl]amino]-2,5-dioxopentyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4,7-dioxoheptanoate has a molecular weight of 3546.89 g/mol, XLogP of 13.71, 90 rotatable bonds, 17 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-7-[[(4R)-4-benzyl-5-[[8-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2,8-dioxooctyl]amino]-2,5-dioxopentyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4,7-dioxoheptanoic acid;(3S)-7-[[(4R)-4-benzyl-5-[[8-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2,8-dioxooctyl]amino]-2,5-dioxopentyl]amino]-3-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4,7-dioxoheptanoic acid;tert-butyl (3S)-7-[[(4R)-4-benzyl-5-[[8-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2,8-dioxooctyl]amino]-2,5-dioxopentyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4,7-dioxoheptanoate is sourced from PubChem (CID 160930250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).