acetic acid;[4-[[(2R,5S)-5-(6-aminohexanoylamino)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]methyl]carbamate;(Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-(aminomethyl)-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide;[4-[[(2R,5S)-5-[(9-bromo-8-oxononanoyl)amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]methyl]carbamate;(2,5-dioxopyrrolidin-1-yl) 2-bromoacetate;9H-fluoren-9-ylmethyl N-[6-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]methylcarbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-6-oxohexyl]carbamate

C208H307Br2N23O47 — CID 160693853

About acetic acid;[4-[[(2R,5S)-5-(6-aminohexanoylamino)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]methyl]carbamate;(Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-(aminomethyl)-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide;[4-[[(2R,5S)-5-[(9-bromo-8-oxononanoyl)amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]methyl]carbamate;(2,5-dioxopyrrolidin-1-yl) 2-bromoacetate;9H-fluoren-9-ylmethyl N-[6-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]methylcarbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-6-oxohexyl]carbamate

acetic acid;[4-[[(2R,5S)-5-(6-aminohexanoylamino)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]methyl]carbamate;(Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-(aminomethyl)-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide;[4-[[(2R,5S)-5-[(9-bromo-8-oxononanoyl)amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]methyl]carbamate;(2,5-dioxopyrrolidin-1-yl) 2-bromoacetate;9H-fluoren-9-ylmethyl N-[6-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]methylcarbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-6-oxohexyl]carbamate (PubChem CID 160693853) has the molecular formula C208H307Br2N23O47 and a molecular weight of 4041.67 g/mol. Its IUPAC name is acetic acid;[4-[[(2R,5S)-5-(6-aminohexanoylamino)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]methyl]carbamate;(Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-(aminomethyl)-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide;[4-[[(2R,5S)-5-[(9-bromo-8-oxononanoyl)amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]methyl]carbamate;(2,5-dioxopyrrolidin-1-yl) 2-bromoacetate;9H-fluoren-9-ylmethyl N-[6-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]methylcarbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-6-oxohexyl]carbamate.

Molecular Properties

• Compound Name: acetic acid;[4-[[(2R,5S)-5-(6-aminohexanoylamino)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]methyl]carbamate;(Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-(aminomethyl)-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide;[4-[[(2R,5S)-5-[(9-bromo-8-oxononanoyl)amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]methyl]carbamate;(2,5-dioxopyrrolidin-1-yl) 2-bromoacetate;9H-fluoren-9-ylmethyl N-[6-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]methylcarbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-6-oxohexyl]carbamate
• PubChem CID: 160693853
• Molecular Formula: C208H307Br2N23O47
• Molecular Weight: 4041.67 g/mol
• Exact Mass: 4037.07
• IUPAC Name: acetic acid;[4-[[(2R,5S)-5-(6-aminohexanoylamino)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]methyl]carbamate;(Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-(aminomethyl)-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide;[4-[[(2R,5S)-5-[(9-bromo-8-oxononanoyl)amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]methyl]carbamate;(2,5-dioxopyrrolidin-1-yl) 2-bromoacetate;9H-fluoren-9-ylmethyl N-[6-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]methylcarbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-6-oxohexyl]carbamate
• SMILES: CC(/C=C/[C@H]1O[C@H](CN)C[C@@]2(CO2)[C@@H]1O)=C\C[C@@H]1O[C@H](C)[C@H](NC(=O)/C=C\C(C)C)C[C@@H]1C.CC(/C=C/[C@H]1O[C@H](CNC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCCC(=O)CBr)C(C)C)cc2)C[C@@]2(CO2)[C@@H]1O)=C\C[C@@H]1O[C@H](C)[C@H](NC(=O)/C=C\C(C)C)C[C@@H]1C.CC(/C=C/[C@H]1O[C@H](CNC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCN)C(C)C)cc2)C[C@@]2(CO2)[C@@H]1O)=C\C[C@@H]1O[C@H](C)[C@H](NC(=O)/C=C\C(C)C)C[C@@H]1C.CC(/C=C/[C@H]1O[C@H](CNC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCNC(=O)OCC3c4ccccc4-c4ccccc43)C(C)C)cc2)C[C@@]2(CO2)[C@@H]1O)=C\C[C@@H]1O[C@H](C)[C@H](NC(=O)/C=C\C(C)C)C[C@@H]1C.CC(=O)O.O=C(CBr)ON1C(=O)CCC1=O
• InChI: InChI=1S/C67H91N7O13.C55H83BrN6O12.C52H81N7O11.C26H42N2O5.C6H6BrNO4.C2H4O2/c1-41(2)22-31-60(77)73-55-34-44(6)57(86-45(55)7)29-23-43(5)24-30-58-62(78)67(40-85-67)36-49(87-58)37-71-66(82)83-38-46-25-27-48(28-26-46)72-63(79)47(16-15-33-69-64(68)80)35-56(75)61(42(3)4)74-59(76)21-9-8-14-32-70-65(81)84-39-54-52-19-12-10-17-50(52)51-18-11-13-20-53(51)54;1-34(2)16-25-49(66)61-44-27-37(6)46(73-38(44)7)23-17-36(5)18-24-47-51(67)55(33-72-55)29-43(74-47)31-59-54(70)71-32-39-19-21-41(22-20-39)60-52(68)40(13-12-26-58-53(57)69)28-45(64)50(35(3)4)62-48(65)15-11-9-8-10-14-42(63)30-56;1-32(2)14-23-46(62)58-41-26-35(6)43(69-36(41)7)21-15-34(5)16-22-44-48(63)52(31-68-52)28-40(70-44)29-56-51(66)67-30-37-17-19-39(20-18-37)57-49(64)38(12-11-25-55-50(54)65)27-42(60)47(33(3)4)59-45(61)13-9-8-10-24-53;1-16(2)6-11-24(29)28-21-12-18(4)22(32-19(21)5)9-7-17(3)8-10-23-25(30)26(15-31-26)13-20(14-27)33-23;7-3-6(11)12-8-4(9)1-2-5(8)10;1-2(3)4/h10-13,17-20,22-28,30-31,41-42,44-45,47,49,54-55,57-58,61-62,78H,8-9,14-16,21,29,32-40H2,1-7H3,(H,70,81)(H,71,82)(H,72,79)(H,73,77)(H,74,76)(H3,68,69,80);16-22,24-25,34-35,37-38,40,43-44,46-47,50-51,67H,8-15,23,26-33H2,1-7H3,(H,59,70)(H,60,68)(H,61,66)(H,62,65)(H3,57,58,69);14-20,22-23,32-33,35-36,38,40-41,43-44,47-48,63H,8-13,21,24-31,53H2,1-7H3,(H,56,66)(H,57,64)(H,58,62)(H,59,61)(H3,54,55,65);6-8,10-11,16,18-23,25,30H,9,12-15,27H2,1-5H3,(H,28,29);1-3H2;1H3,(H,3,4)/b30-24+,31-22-,43-23+;24-18+,25-16-,36-17+;22-16+,23-14-,34-15+;10-8+,11-6-,17-7+;;/t44-,45+,47+,49-,55+,57-,58+,61-,62+,67+;37-,38+,40+,43-,44+,46-,47+,50-,51+,55+;35-,36+,38+,40-,41+,43-,44+,47-,48+,52+;18-,19+,20-,21+,22-,23+,25+,26+;;/m0000../s1
• InChIKey: VNNKYAMQHTXYNV-QCFMQMLZSA-N
• XLogP: 23.76
• TPSA: 1035.86 Ų
• H-Bond Donors: 27
• H-Bond Acceptors: 48
• Rotatable Bonds: 97
• Heavy Atoms: 280
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4041.67
LogP ≤ 5	23.76
H-Bond Donors ≤ 5	27
H-Bond Acceptors ≤ 10	48

Frequently Asked Questions

What is the IUPAC name of acetic acid;[4-[[(2R,5S)-5-(6-aminohexanoylamino)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]methyl]carbamate;(Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-(aminomethyl)-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide;[4-[[(2R,5S)-5-[(9-bromo-8-oxononanoyl)amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]methyl]carbamate;(2,5-dioxopyrrolidin-1-yl) 2-bromoacetate;9H-fluoren-9-ylmethyl N-[6-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]methylcarbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-6-oxohexyl]carbamate?

The IUPAC name of acetic acid;[4-[[(2R,5S)-5-(6-aminohexanoylamino)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]methyl]carbamate;(Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-(aminomethyl)-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide;[4-[[(2R,5S)-5-[(9-bromo-8-oxononanoyl)amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]methyl]carbamate;(2,5-dioxopyrrolidin-1-yl) 2-bromoacetate;9H-fluoren-9-ylmethyl N-[6-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]methylcarbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-6-oxohexyl]carbamate (CID 160693853) is acetic acid;[4-[[(2R,5S)-5-(6-aminohexanoylamino)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]methyl]carbamate;(Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-(aminomethyl)-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide;[4-[[(2R,5S)-5-[(9-bromo-8-oxononanoyl)amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]methyl]carbamate;(2,5-dioxopyrrolidin-1-yl) 2-bromoacetate;9H-fluoren-9-ylmethyl N-[6-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]methylcarbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-6-oxohexyl]carbamate.

What is the SMILES notation for acetic acid;[4-[[(2R,5S)-5-(6-aminohexanoylamino)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]methyl]carbamate;(Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-(aminomethyl)-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide;[4-[[(2R,5S)-5-[(9-bromo-8-oxononanoyl)amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]methyl]carbamate;(2,5-dioxopyrrolidin-1-yl) 2-bromoacetate;9H-fluoren-9-ylmethyl N-[6-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]methylcarbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-6-oxohexyl]carbamate?

The canonical SMILES for acetic acid;[4-[[(2R,5S)-5-(6-aminohexanoylamino)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]methyl]carbamate;(Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-(aminomethyl)-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide;[4-[[(2R,5S)-5-[(9-bromo-8-oxononanoyl)amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]methyl]carbamate;(2,5-dioxopyrrolidin-1-yl) 2-bromoacetate;9H-fluoren-9-ylmethyl N-[6-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]methylcarbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-6-oxohexyl]carbamate is CC(/C=C/[C@H]1O[C@H](CN)C[C@@]2(CO2)[C@@H]1O)=C\C[C@@H]1O[C@H](C)[C@H](NC(=O)/C=C\C(C)C)C[C@@H]1C.CC(/C=C/[C@H]1O[C@H](CNC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCCC(=O)CBr)C(C)C)cc2)C[C@@]2(CO2)[C@@H]1O)=C\C[C@@H]1O[C@H](C)[C@H](NC(=O)/C=C\C(C)C)C[C@@H]1C.CC(/C=C/[C@H]1O[C@H](CNC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCN)C(C)C)cc2)C[C@@]2(CO2)[C@@H]1O)=C\C[C@@H]1O[C@H](C)[C@H](NC(=O)/C=C\C(C)C)C[C@@H]1C.CC(/C=C/[C@H]1O[C@H](CNC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCNC(=O)OCC3c4ccccc4-c4ccccc43)C(C)C)cc2)C[C@@]2(CO2)[C@@H]1O)=C\C[C@@H]1O[C@H](C)[C@H](NC(=O)/C=C\C(C)C)C[C@@H]1C.CC(=O)O.O=C(CBr)ON1C(=O)CCC1=O.

What is the InChIKey of acetic acid;[4-[[(2R,5S)-5-(6-aminohexanoylamino)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]methyl]carbamate;(Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-(aminomethyl)-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide;[4-[[(2R,5S)-5-[(9-bromo-8-oxononanoyl)amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]methyl]carbamate;(2,5-dioxopyrrolidin-1-yl) 2-bromoacetate;9H-fluoren-9-ylmethyl N-[6-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]methylcarbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-6-oxohexyl]carbamate?

The InChIKey is VNNKYAMQHTXYNV-QCFMQMLZSA-N. The full InChI is InChI=1S/C67H91N7O13.C55H83BrN6O12.C52H81N7O11.C26H42N2O5.C6H6BrNO4.C2H4O2/c1-41(2)22-31-60(77)73-55-34-44(6)57(86-45(55)7)29-23-43(5)24-30-58-62(78)67(40-85-67)36-49(87-58)37-71-66(82)83-38-46-25-27-48(28-26-46)72-63(79)47(16-15-33-69-64(68)80)35-56(75)61(42(3)4)74-59(76)21-9-8-14-32-70-65(81)84-39-54-52-19-12-10-17-50(52)51-18-11-13-20-53(51)54;1-34(2)16-25-49(66)61-44-27-37(6)46(73-38(44)7)23-17-36(5)18-24-47-51(67)55(33-72-55)29-43(74-47)31-59-54(70)71-32-39-19-21-41(22-20-39)60-52(68)40(13-12-26-58-53(57)69)28-45(64)50(35(3)4)62-48(65)15-11-9-8-10-14-42(63)30-56;1-32(2)14-23-46(62)58-41-26-35(6)43(69-36(41)7)21-15-34(5)16-22-44-48(63)52(31-68-52)28-40(70-44)29-56-51(66)67-30-37-17-19-39(20-18-37)57-49(64)38(12-11-25-55-50(54)65)27-42(60)47(33(3)4)59-45(61)13-9-8-10-24-53;1-16(2)6-11-24(29)28-21-12-18(4)22(32-19(21)5)9-7-17(3)8-10-23-25(30)26(15-31-26)13-20(14-27)33-23;7-3-6(11)12-8-4(9)1-2-5(8)10;1-2(3)4/h10-13,17-20,22-28,30-31,41-42,44-45,47,49,54-55,57-58,61-62,78H,8-9,14-16,21,29,32-40H2,1-7H3,(H,70,81)(H,71,82)(H,72,79)(H,73,77)(H,74,76)(H3,68,69,80);16-22,24-25,34-35,37-38,40,43-44,46-47,50-51,67H,8-15,23,26-33H2,1-7H3,(H,59,70)(H,60,68)(H,61,66)(H,62,65)(H3,57,58,69);14-20,22-23,32-33,35-36,38,40-41,43-44,47-48,63H,8-13,21,24-31,53H2,1-7H3,(H,56,66)(H,57,64)(H,58,62)(H,59,61)(H3,54,55,65);6-8,10-11,16,18-23,25,30H,9,12-15,27H2,1-5H3,(H,28,29);1-3H2;1H3,(H,3,4)/b30-24+,31-22-,43-23+;24-18+,25-16-,36-17+;22-16+,23-14-,34-15+;10-8+,11-6-,17-7+;;/t44-,45+,47+,49-,55+,57-,58+,61-,62+,67+;37-,38+,40+,43-,44+,46-,47+,50-,51+,55+;35-,36+,38+,40-,41+,43-,44+,47-,48+,52+;18-,19+,20-,21+,22-,23+,25+,26+;;/m0000../s1.

What are the key properties of acetic acid;[4-[[(2R,5S)-5-(6-aminohexanoylamino)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]methyl]carbamate;(Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-(aminomethyl)-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide;[4-[[(2R,5S)-5-[(9-bromo-8-oxononanoyl)amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]methyl]carbamate;(2,5-dioxopyrrolidin-1-yl) 2-bromoacetate;9H-fluoren-9-ylmethyl N-[6-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]methylcarbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-6-oxohexyl]carbamate?

acetic acid;[4-[[(2R,5S)-5-(6-aminohexanoylamino)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]methyl]carbamate;(Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-(aminomethyl)-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide;[4-[[(2R,5S)-5-[(9-bromo-8-oxononanoyl)amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]methyl]carbamate;(2,5-dioxopyrrolidin-1-yl) 2-bromoacetate;9H-fluoren-9-ylmethyl N-[6-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]methylcarbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-6-oxohexyl]carbamate has a molecular weight of 4041.67 g/mol, XLogP of 23.76, 97 rotatable bonds, 27 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;[4-[[(2R,5S)-5-(6-aminohexanoylamino)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]methyl]carbamate;(Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-(aminomethyl)-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide;[4-[[(2R,5S)-5-[(9-bromo-8-oxononanoyl)amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]methyl]carbamate;(2,5-dioxopyrrolidin-1-yl) 2-bromoacetate;9H-fluoren-9-ylmethyl N-[6-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]methylcarbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-6-oxohexyl]carbamate is sourced from PubChem (CID 160693853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).