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

C84H127F2N9O18S — CID 158039029

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

[4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl 4-[[(3S,5S)-5-[(1R,2R)-3-[[2-(2,6-difluorophenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl]oxycarbonyl-methylamino]butanoate (PubChem CID 158039029) has the molecular formula C84H127F2N9O18S and a molecular weight of 1621.05 g/mol. Its IUPAC name is [4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl 4-[[(3S,5S)-5-[(1R,2R)-3-[[2-(2,6-difluorophenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl]oxycarbonyl-methylamino]butanoate.

Molecular Properties

• Compound Name: [4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl 4-[[(3S,5S)-5-[(1R,2R)-3-[[2-(2,6-difluorophenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl]oxycarbonyl-methylamino]butanoate
• PubChem CID: 158039029
• Molecular Formula: C84H127F2N9O18S
• Molecular Weight: 1621.05 g/mol
• Exact Mass: 1619.90
• IUPAC Name: [4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl 4-[[(3S,5S)-5-[(1R,2R)-3-[[2-(2,6-difluorophenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl]oxycarbonyl-methylamino]butanoate
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1C[C@@H](OC(=O)N(C)CCCC(=O)OCc2ccc(CC(=O)[C@H](CCCCC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCN3C(=O)CC(SCC4(CC(=O)NC)CC4)C3=O)C(C)C)cc2)C[C@H]1[C@H](OC)[C@@H](C)C(=O)NCC(=O)c1c(F)cccc1F)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C84H127F2N9O18S/c1-17-53(8)77(93(14)81(107)60(51(4)5)42-66(98)76(52(6)7)91(11)12)68(110-15)43-72(102)95-47-58(41-64(95)78(111-16)54(9)79(105)89-46-67(99)75-61(85)26-23-27-62(75)86)113-83(109)92(13)37-24-30-74(104)112-48-56-33-31-55(32-34-56)39-65(97)63(28-20-21-29-70(87)100)90-80(106)59(50(2)3)40-57(96)25-19-18-22-38-94-73(103)44-69(82(94)108)114-49-84(35-36-84)45-71(101)88-10/h23,26-27,31-34,50-54,58-60,63-64,68-69,76-78H,17-22,24-25,28-30,35-49H2,1-16H3,(H2,87,100)(H,88,101)(H,89,105)(H,90,106)/t53-,54+,58-,59-,60-,63-,64-,68+,69?,76-,77-,78+/m0/s1
• InChIKey: FICVHLMBVJWHKY-SKJXCWPPSA-N
• XLogP: 8.78
• TPSA: 354.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 52
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1621.05
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

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

The IUPAC name of [4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl 4-[[(3S,5S)-5-[(1R,2R)-3-[[2-(2,6-difluorophenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl]oxycarbonyl-methylamino]butanoate (CID 158039029) is [4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl 4-[[(3S,5S)-5-[(1R,2R)-3-[[2-(2,6-difluorophenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl]oxycarbonyl-methylamino]butanoate.

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

The canonical SMILES for [4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl 4-[[(3S,5S)-5-[(1R,2R)-3-[[2-(2,6-difluorophenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl]oxycarbonyl-methylamino]butanoate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1C[C@@H](OC(=O)N(C)CCCC(=O)OCc2ccc(CC(=O)[C@H](CCCCC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCN3C(=O)CC(SCC4(CC(=O)NC)CC4)C3=O)C(C)C)cc2)C[C@H]1[C@H](OC)[C@@H](C)C(=O)NCC(=O)c1c(F)cccc1F)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-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl 4-[[(3S,5S)-5-[(1R,2R)-3-[[2-(2,6-difluorophenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl]oxycarbonyl-methylamino]butanoate?

The InChIKey is FICVHLMBVJWHKY-SKJXCWPPSA-N. The full InChI is InChI=1S/C84H127F2N9O18S/c1-17-53(8)77(93(14)81(107)60(51(4)5)42-66(98)76(52(6)7)91(11)12)68(110-15)43-72(102)95-47-58(41-64(95)78(111-16)54(9)79(105)89-46-67(99)75-61(85)26-23-27-62(75)86)113-83(109)92(13)37-24-30-74(104)112-48-56-33-31-55(32-34-56)39-65(97)63(28-20-21-29-70(87)100)90-80(106)59(50(2)3)40-57(96)25-19-18-22-38-94-73(103)44-69(82(94)108)114-49-84(35-36-84)45-71(101)88-10/h23,26-27,31-34,50-54,58-60,63-64,68-69,76-78H,17-22,24-25,28-30,35-49H2,1-16H3,(H2,87,100)(H,88,101)(H,89,105)(H,90,106)/t53-,54+,58-,59-,60-,63-,64-,68+,69?,76-,77-,78+/m0/s1.

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

[4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl 4-[[(3S,5S)-5-[(1R,2R)-3-[[2-(2,6-difluorophenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl]oxycarbonyl-methylamino]butanoate has a molecular weight of 1621.05 g/mol, XLogP of 8.78, 52 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3S)-8-amino-3-[[(2S)-9-[3-[[1-[2-(methylamino)-2-oxoethyl]cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-4-oxo-2-propan-2-ylnonanoyl]amino]-2,8-dioxooctyl]phenyl]methyl 4-[[(3S,5S)-5-[(1R,2R)-3-[[2-(2,6-difluorophenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl]oxycarbonyl-methylamino]butanoate is sourced from PubChem (CID 158039029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).