[4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl 4-[[(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-3-[[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-3-yl]oxycarbonylamino]butanoate

C87H128FN9O22S — CID 153182488

About [4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl 4-[[(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-3-[[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-3-yl]oxycarbonylamino]butanoate

[4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl 4-[[(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-3-[[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-3-yl]oxycarbonylamino]butanoate (PubChem CID 153182488) has the molecular formula C87H128FN9O22S and a molecular weight of 1703.09 g/mol. Its IUPAC name is [4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl 4-[[(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-3-[[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-3-yl]oxycarbonylamino]butanoate.

Molecular Properties

• Compound Name: [4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl 4-[[(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-3-[[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-3-yl]oxycarbonylamino]butanoate
• PubChem CID: 153182488
• Molecular Formula: C87H128FN9O22S
• Molecular Weight: 1703.09 g/mol
• Exact Mass: 1701.89
• IUPAC Name: [4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl 4-[[(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-3-[[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-3-yl]oxycarbonylamino]butanoate
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1C[C@@H](OC(=O)NCCCC(=O)OCc2ccc(CC(=O)[C@H](CCCCC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCN3C(=O)CC(SCC4(CC(=O)ON5C(=O)CCC5=O)CC4)C3=O)C(C)C)cc2)C[C@H]1[C@H](OC)[C@@H](C)C(=O)NCC(=O)c1ccc(OC)c(F)c1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C87H128FN9O22S/c1-16-54(8)80(94(12)84(111)62(52(4)5)43-67(100)79(53(6)7)93(10)11)70(115-14)44-75(105)96-48-60(42-65(96)81(116-15)55(9)82(109)91-47-68(101)58-31-32-69(114-13)63(88)40-58)118-86(113)90-37-22-26-77(107)117-49-57-29-27-56(28-30-57)39-66(99)64(24-19-20-25-72(89)102)92-83(110)61(51(2)3)41-59(98)23-18-17-21-38-95-76(106)45-71(85(95)112)120-50-87(35-36-87)46-78(108)119-97-73(103)33-34-74(97)104/h27-32,40,51-55,60-62,64-65,70-71,79-81H,16-26,33-39,41-50H2,1-15H3,(H2,89,102)(H,90,113)(H,91,109)(H,92,110)/t54-,55+,60-,61-,62-,64-,65-,70+,71?,79-,80-,81+/m0/s1
• InChIKey: WGLAIQFPPMURQY-UHBBFGLPSA-N
• XLogP: 8.17
• TPSA: 406.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 54
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1703.09
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl 4-[[(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-3-[[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-3-yl]oxycarbonylamino]butanoate?

The IUPAC name of [4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl 4-[[(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-3-[[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-3-yl]oxycarbonylamino]butanoate (CID 153182488) is [4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl 4-[[(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-3-[[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-3-yl]oxycarbonylamino]butanoate.

What is the SMILES notation for [4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl 4-[[(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-3-[[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-3-yl]oxycarbonylamino]butanoate?

The canonical SMILES for [4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl 4-[[(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-3-[[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-3-yl]oxycarbonylamino]butanoate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1C[C@@H](OC(=O)NCCCC(=O)OCc2ccc(CC(=O)[C@H](CCCCC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCN3C(=O)CC(SCC4(CC(=O)ON5C(=O)CCC5=O)CC4)C3=O)C(C)C)cc2)C[C@H]1[C@H](OC)[C@@H](C)C(=O)NCC(=O)c1ccc(OC)c(F)c1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C.

What is the InChIKey of [4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl 4-[[(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-3-[[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-3-yl]oxycarbonylamino]butanoate?

The InChIKey is WGLAIQFPPMURQY-UHBBFGLPSA-N. The full InChI is InChI=1S/C87H128FN9O22S/c1-16-54(8)80(94(12)84(111)62(52(4)5)43-67(100)79(53(6)7)93(10)11)70(115-14)44-75(105)96-48-60(42-65(96)81(116-15)55(9)82(109)91-47-68(101)58-31-32-69(114-13)63(88)40-58)118-86(113)90-37-22-26-77(107)117-49-57-29-27-56(28-30-57)39-66(99)64(24-19-20-25-72(89)102)92-83(110)61(51(2)3)41-59(98)23-18-17-21-38-95-76(106)45-71(85(95)112)120-50-87(35-36-87)46-78(108)119-97-73(103)33-34-74(97)104/h27-32,40,51-55,60-62,64-65,70-71,79-81H,16-26,33-39,41-50H2,1-15H3,(H2,89,102)(H,90,113)(H,91,109)(H,92,110)/t54-,55+,60-,61-,62-,64-,65-,70+,71?,79-,80-,81+/m0/s1.

What are the key properties of [4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl 4-[[(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-3-[[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-3-yl]oxycarbonylamino]butanoate?

[4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl 4-[[(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-3-[[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-3-yl]oxycarbonylamino]butanoate has a molecular weight of 1703.09 g/mol, XLogP of 8.17, 54 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl 4-[[(3S,5S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-5-[(1R,2R)-3-[[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-3-yl]oxycarbonylamino]butanoate is sourced from PubChem (CID 153182488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).