acetic acid;[4-[(3S)-3-[[(2S)-9-amino-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 6-[(3S,5S,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]-1,6-dioxaspiro[2.5]octan-7-yl]-5-oxohexanoate;[4-[(3S)-3-[[(2S)-9-[(2-bromoacetyl)amino]-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 6-[(3S,5S,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]-1,6-dioxaspiro[2.5]octan-7-yl]-5-oxohexanoate;(2,5-dioxopyrrolidin-1-yl) 2-bromoacetate

C124H185Br2N11O29 — CID 159699875

About acetic acid;[4-[(3S)-3-[[(2S)-9-amino-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 6-[(3S,5S,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]-1,6-dioxaspiro[2.5]octan-7-yl]-5-oxohexanoate;[4-[(3S)-3-[[(2S)-9-[(2-bromoacetyl)amino]-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 6-[(3S,5S,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]-1,6-dioxaspiro[2.5]octan-7-yl]-5-oxohexanoate;(2,5-dioxopyrrolidin-1-yl) 2-bromoacetate

acetic acid;[4-[(3S)-3-[[(2S)-9-amino-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 6-[(3S,5S,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]-1,6-dioxaspiro[2.5]octan-7-yl]-5-oxohexanoate;[4-[(3S)-3-[[(2S)-9-[(2-bromoacetyl)amino]-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 6-[(3S,5S,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]-1,6-dioxaspiro[2.5]octan-7-yl]-5-oxohexanoate;(2,5-dioxopyrrolidin-1-yl) 2-bromoacetate (PubChem CID 159699875) has the molecular formula C124H185Br2N11O29 and a molecular weight of 2453.70 g/mol. Its IUPAC name is acetic acid;[4-[(3S)-3-[[(2S)-9-amino-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 6-[(3S,5S,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]-1,6-dioxaspiro[2.5]octan-7-yl]-5-oxohexanoate;[4-[(3S)-3-[[(2S)-9-[(2-bromoacetyl)amino]-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 6-[(3S,5S,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]-1,6-dioxaspiro[2.5]octan-7-yl]-5-oxohexanoate;(2,5-dioxopyrrolidin-1-yl) 2-bromoacetate.

Molecular Properties

• Compound Name: acetic acid;[4-[(3S)-3-[[(2S)-9-amino-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 6-[(3S,5S,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]-1,6-dioxaspiro[2.5]octan-7-yl]-5-oxohexanoate;[4-[(3S)-3-[[(2S)-9-[(2-bromoacetyl)amino]-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 6-[(3S,5S,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]-1,6-dioxaspiro[2.5]octan-7-yl]-5-oxohexanoate;(2,5-dioxopyrrolidin-1-yl) 2-bromoacetate
• PubChem CID: 159699875
• Molecular Formula: C124H185Br2N11O29
• Molecular Weight: 2453.70 g/mol
• Exact Mass: 2450.17
• IUPAC Name: acetic acid;[4-[(3S)-3-[[(2S)-9-amino-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 6-[(3S,5S,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]-1,6-dioxaspiro[2.5]octan-7-yl]-5-oxohexanoate;[4-[(3S)-3-[[(2S)-9-[(2-bromoacetyl)amino]-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 6-[(3S,5S,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]-1,6-dioxaspiro[2.5]octan-7-yl]-5-oxohexanoate;(2,5-dioxopyrrolidin-1-yl) 2-bromoacetate
• SMILES: CC(/C=C/[C@@H]1C[C@]2(CO2)C[C@@H](CC(=O)CCCC(=O)OCc2ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCN)C(C)C)cc2)O1)=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]1C[C@]2(CO2)C[C@@H](CC(=O)CCCC(=O)OCc2ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCNC(=O)CBr)C(C)C)cc2)O1)=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/C59H88BrN5O12.C57H87N5O11.C6H6BrNO4.C2H4O2/c1-38(2)17-26-54(69)64-51-29-41(6)53(76-42(51)7)25-19-40(5)18-24-47-33-59(37-75-59)34-48(77-47)31-45(66)14-11-16-56(71)74-36-44-22-20-43(21-23-44)30-52(68)50(15-12-28-63-58(61)73)65-57(72)49(39(3)4)32-46(67)13-9-8-10-27-62-55(70)35-60;1-37(2)17-26-53(66)61-50-29-40(6)52(72-41(50)7)25-19-39(5)18-24-46-33-57(36-71-57)34-47(73-46)31-44(63)14-11-16-54(67)70-35-43-22-20-42(21-23-43)30-51(65)49(15-12-28-60-56(59)69)62-55(68)48(38(3)4)32-45(64)13-9-8-10-27-58;7-3-6(11)12-8-4(9)1-2-5(8)10;1-2(3)4/h17-24,26,38-39,41-42,47-51,53H,8-16,25,27-37H2,1-7H3,(H,62,70)(H,64,69)(H,65,72)(H3,61,63,73);17-24,26,37-38,40-41,46-50,52H,8-16,25,27-36,58H2,1-7H3,(H,61,66)(H,62,68)(H3,59,60,69);1-3H2;1H3,(H,3,4)/b24-18+,26-17-,40-19+;24-18+,26-17-,39-19+;;/t41-,42+,47+,48+,49-,50-,51+,53-,59+;40-,41+,46+,47+,48-,49-,50+,52-,57+;;/m00../s1
• InChIKey: JEZQZFPXBFAEKP-CDRYTQGUSA-N
• XLogP: 15.38
• TPSA: 599.74 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 29
• Rotatable Bonds: 68
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2453.70
LogP ≤ 5	15.38
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;[4-[(3S)-3-[[(2S)-9-amino-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 6-[(3S,5S,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]-1,6-dioxaspiro[2.5]octan-7-yl]-5-oxohexanoate;[4-[(3S)-3-[[(2S)-9-[(2-bromoacetyl)amino]-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 6-[(3S,5S,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]-1,6-dioxaspiro[2.5]octan-7-yl]-5-oxohexanoate;(2,5-dioxopyrrolidin-1-yl) 2-bromoacetate?

The IUPAC name of acetic acid;[4-[(3S)-3-[[(2S)-9-amino-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 6-[(3S,5S,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]-1,6-dioxaspiro[2.5]octan-7-yl]-5-oxohexanoate;[4-[(3S)-3-[[(2S)-9-[(2-bromoacetyl)amino]-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 6-[(3S,5S,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]-1,6-dioxaspiro[2.5]octan-7-yl]-5-oxohexanoate;(2,5-dioxopyrrolidin-1-yl) 2-bromoacetate (CID 159699875) is acetic acid;[4-[(3S)-3-[[(2S)-9-amino-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 6-[(3S,5S,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]-1,6-dioxaspiro[2.5]octan-7-yl]-5-oxohexanoate;[4-[(3S)-3-[[(2S)-9-[(2-bromoacetyl)amino]-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 6-[(3S,5S,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]-1,6-dioxaspiro[2.5]octan-7-yl]-5-oxohexanoate;(2,5-dioxopyrrolidin-1-yl) 2-bromoacetate.

What is the SMILES notation for acetic acid;[4-[(3S)-3-[[(2S)-9-amino-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 6-[(3S,5S,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]-1,6-dioxaspiro[2.5]octan-7-yl]-5-oxohexanoate;[4-[(3S)-3-[[(2S)-9-[(2-bromoacetyl)amino]-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 6-[(3S,5S,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]-1,6-dioxaspiro[2.5]octan-7-yl]-5-oxohexanoate;(2,5-dioxopyrrolidin-1-yl) 2-bromoacetate?

The canonical SMILES for acetic acid;[4-[(3S)-3-[[(2S)-9-amino-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 6-[(3S,5S,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]-1,6-dioxaspiro[2.5]octan-7-yl]-5-oxohexanoate;[4-[(3S)-3-[[(2S)-9-[(2-bromoacetyl)amino]-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 6-[(3S,5S,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]-1,6-dioxaspiro[2.5]octan-7-yl]-5-oxohexanoate;(2,5-dioxopyrrolidin-1-yl) 2-bromoacetate is CC(/C=C/[C@@H]1C[C@]2(CO2)C[C@@H](CC(=O)CCCC(=O)OCc2ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCN)C(C)C)cc2)O1)=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]1C[C@]2(CO2)C[C@@H](CC(=O)CCCC(=O)OCc2ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCNC(=O)CBr)C(C)C)cc2)O1)=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-[(3S)-3-[[(2S)-9-amino-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 6-[(3S,5S,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]-1,6-dioxaspiro[2.5]octan-7-yl]-5-oxohexanoate;[4-[(3S)-3-[[(2S)-9-[(2-bromoacetyl)amino]-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 6-[(3S,5S,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]-1,6-dioxaspiro[2.5]octan-7-yl]-5-oxohexanoate;(2,5-dioxopyrrolidin-1-yl) 2-bromoacetate?

The InChIKey is JEZQZFPXBFAEKP-CDRYTQGUSA-N. The full InChI is InChI=1S/C59H88BrN5O12.C57H87N5O11.C6H6BrNO4.C2H4O2/c1-38(2)17-26-54(69)64-51-29-41(6)53(76-42(51)7)25-19-40(5)18-24-47-33-59(37-75-59)34-48(77-47)31-45(66)14-11-16-56(71)74-36-44-22-20-43(21-23-44)30-52(68)50(15-12-28-63-58(61)73)65-57(72)49(39(3)4)32-46(67)13-9-8-10-27-62-55(70)35-60;1-37(2)17-26-53(66)61-50-29-40(6)52(72-41(50)7)25-19-39(5)18-24-46-33-57(36-71-57)34-47(73-46)31-44(63)14-11-16-54(67)70-35-43-22-20-42(21-23-43)30-51(65)49(15-12-28-60-56(59)69)62-55(68)48(38(3)4)32-45(64)13-9-8-10-27-58;7-3-6(11)12-8-4(9)1-2-5(8)10;1-2(3)4/h17-24,26,38-39,41-42,47-51,53H,8-16,25,27-37H2,1-7H3,(H,62,70)(H,64,69)(H,65,72)(H3,61,63,73);17-24,26,37-38,40-41,46-50,52H,8-16,25,27-36,58H2,1-7H3,(H,61,66)(H,62,68)(H3,59,60,69);1-3H2;1H3,(H,3,4)/b24-18+,26-17-,40-19+;24-18+,26-17-,39-19+;;/t41-,42+,47+,48+,49-,50-,51+,53-,59+;40-,41+,46+,47+,48-,49-,50+,52-,57+;;/m00../s1.

What are the key properties of acetic acid;[4-[(3S)-3-[[(2S)-9-amino-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 6-[(3S,5S,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]-1,6-dioxaspiro[2.5]octan-7-yl]-5-oxohexanoate;[4-[(3S)-3-[[(2S)-9-[(2-bromoacetyl)amino]-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 6-[(3S,5S,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]-1,6-dioxaspiro[2.5]octan-7-yl]-5-oxohexanoate;(2,5-dioxopyrrolidin-1-yl) 2-bromoacetate?

acetic acid;[4-[(3S)-3-[[(2S)-9-amino-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 6-[(3S,5S,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]-1,6-dioxaspiro[2.5]octan-7-yl]-5-oxohexanoate;[4-[(3S)-3-[[(2S)-9-[(2-bromoacetyl)amino]-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 6-[(3S,5S,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]-1,6-dioxaspiro[2.5]octan-7-yl]-5-oxohexanoate;(2,5-dioxopyrrolidin-1-yl) 2-bromoacetate has a molecular weight of 2453.70 g/mol, XLogP of 15.38, 68 rotatable bonds, 11 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;[4-[(3S)-3-[[(2S)-9-amino-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 6-[(3S,5S,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]-1,6-dioxaspiro[2.5]octan-7-yl]-5-oxohexanoate;[4-[(3S)-3-[[(2S)-9-[(2-bromoacetyl)amino]-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 6-[(3S,5S,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]-1,6-dioxaspiro[2.5]octan-7-yl]-5-oxohexanoate;(2,5-dioxopyrrolidin-1-yl) 2-bromoacetate is sourced from PubChem (CID 159699875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).