(2,5-dioxopyrrolidin-1-yl) 2-[1-[[1-[6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[(3S,5S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-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]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetate

C84H127FN14O22S — CID 118594471

About (2,5-dioxopyrrolidin-1-yl) 2-[1-[[1-[6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[(3S,5S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-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]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetate

(2,5-dioxopyrrolidin-1-yl) 2-[1-[[1-[6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[(3S,5S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-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]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetate (PubChem CID 118594471) has the molecular formula C84H127FN14O22S and a molecular weight of 1736.08 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-[1-[[1-[6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[(3S,5S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-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]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 2-[1-[[1-[6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[(3S,5S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-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]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetate
• PubChem CID: 118594471
• Molecular Formula: C84H127FN14O22S
• Molecular Weight: 1736.08 g/mol
• Exact Mass: 1734.90
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 2-[1-[[1-[6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[(3S,5S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-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]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetate
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1C[C@@H](OC(=O)N(C)CCN(C)C(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=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](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C84H127FN14O22S/c1-18-51(8)73(96(14)80(112)71(49(4)5)92-78(110)72(50(6)7)93(10)11)62(117-16)41-67(104)98-45-56(40-59(98)74(118-17)52(9)75(107)88-44-60(100)54-27-30-61(116-15)57(85)39-54)120-83(115)95(13)38-37-94(12)82(114)119-46-53-25-28-55(29-26-53)89-76(108)58(23-22-35-87-81(86)113)90-77(109)70(48(2)3)91-64(101)24-20-19-21-36-97-68(105)42-63(79(97)111)122-47-84(33-34-84)43-69(106)121-99-65(102)31-32-66(99)103/h25-30,39,48-52,56,58-59,62-63,70-74H,18-24,31-38,40-47H2,1-17H3,(H,88,107)(H,89,108)(H,90,109)(H,91,101)(H,92,110)(H3,86,87,113)/t51-,52+,56-,58-,59-,62+,63?,70-,71-,72-,73-,74+/m0/s1
• InChIKey: UKTUQGGWPOPDGG-ZSEJGSCZSA-N
• XLogP: 5.31
• TPSA: 449.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 49
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1736.08
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	7
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 (2,5-dioxopyrrolidin-1-yl) 2-[1-[[1-[6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[(3S,5S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-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]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[1-[[1-[6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[(3S,5S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-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]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetate (CID 118594471) is (2,5-dioxopyrrolidin-1-yl) 2-[1-[[1-[6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[(3S,5S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-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]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-[1-[[1-[6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[(3S,5S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-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]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-[1-[[1-[6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[(3S,5S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-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]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1C[C@@H](OC(=O)N(C)CCN(C)C(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=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](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-[1-[[1-[6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[(3S,5S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-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]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetate?

The InChIKey is UKTUQGGWPOPDGG-ZSEJGSCZSA-N. The full InChI is InChI=1S/C84H127FN14O22S/c1-18-51(8)73(96(14)80(112)71(49(4)5)92-78(110)72(50(6)7)93(10)11)62(117-16)41-67(104)98-45-56(40-59(98)74(118-17)52(9)75(107)88-44-60(100)54-27-30-61(116-15)57(85)39-54)120-83(115)95(13)38-37-94(12)82(114)119-46-53-25-28-55(29-26-53)89-76(108)58(23-22-35-87-81(86)113)90-77(109)70(48(2)3)91-64(101)24-20-19-21-36-97-68(105)42-63(79(97)111)122-47-84(33-34-84)43-69(106)121-99-65(102)31-32-66(99)103/h25-30,39,48-52,56,58-59,62-63,70-74H,18-24,31-38,40-47H2,1-17H3,(H,88,107)(H,89,108)(H,90,109)(H,91,101)(H,92,110)(H3,86,87,113)/t51-,52+,56-,58-,59-,62+,63?,70-,71-,72-,73-,74+/m0/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-[1-[[1-[6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[(3S,5S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-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]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetate?

(2,5-dioxopyrrolidin-1-yl) 2-[1-[[1-[6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[(3S,5S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-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]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 1736.08 g/mol, XLogP of 5.31, 49 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 2-[1-[[1-[6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[2-[[(3S,5S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-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]oxycarbonyl-methylamino]ethyl-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 118594471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).