[(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)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[6-[3-[[1-(2-amino-2-oxoethyl)cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]ethyl]-N-methylcarbamate

C78H120F2N14O18S — CID 118594348

About [(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)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[6-[3-[[1-(2-amino-2-oxoethyl)cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]ethyl]-N-methylcarbamate

[(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)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[6-[3-[[1-(2-amino-2-oxoethyl)cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]ethyl]-N-methylcarbamate (PubChem CID 118594348) has the molecular formula C78H120F2N14O18S and a molecular weight of 1611.96 g/mol. Its IUPAC name is [(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)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[6-[3-[[1-(2-amino-2-oxoethyl)cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [(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)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[6-[3-[[1-(2-amino-2-oxoethyl)cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]ethyl]-N-methylcarbamate
• PubChem CID: 118594348
• Molecular Formula: C78H120F2N14O18S
• Molecular Weight: 1611.96 g/mol
• Exact Mass: 1610.86
• IUPAC Name: [(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)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[6-[3-[[1-(2-amino-2-oxoethyl)cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]ethyl]-N-methylcarbamate
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1C[C@@H](OC(=O)N(C)CCNC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN3C(=O)CC(SCC4(CC(N)=O)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](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C78H120F2N14O18S/c1-16-47(8)67(92(13)74(105)65(45(4)5)89-72(103)66(46(6)7)90(10)11)57(109-14)37-61(98)94-41-51(36-55(94)68(110-15)48(9)69(100)85-40-56(95)63-52(79)22-20-23-53(63)80)112-77(108)91(12)35-33-84-76(107)111-42-49-26-28-50(29-27-49)86-70(101)54(24-21-32-83-75(82)106)87-71(102)64(44(2)3)88-60(97)25-18-17-19-34-93-62(99)38-58(73(93)104)113-43-78(30-31-78)39-59(81)96/h20,22-23,26-29,44-48,51,54-55,57-58,64-68H,16-19,21,24-25,30-43H2,1-15H3,(H2,81,96)(H,84,107)(H,85,100)(H,86,101)(H,87,102)(H,88,97)(H,89,103)(H3,82,83,106)/t47-,48+,51-,54-,55-,57+,58?,64-,65-,66-,67-,68+/m0/s1
• InChIKey: RPQGABRLPUSYTQ-MUNRNSEKSA-N
• XLogP: 4.97
• TPSA: 428.35 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 47
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1611.96
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	9
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 [(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)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[6-[3-[[1-(2-amino-2-oxoethyl)cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]ethyl]-N-methylcarbamate?

The IUPAC name of [(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)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[6-[3-[[1-(2-amino-2-oxoethyl)cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]ethyl]-N-methylcarbamate (CID 118594348) is [(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)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[6-[3-[[1-(2-amino-2-oxoethyl)cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]ethyl]-N-methylcarbamate.

What is the SMILES notation for [(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)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[6-[3-[[1-(2-amino-2-oxoethyl)cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]ethyl]-N-methylcarbamate?

The canonical SMILES for [(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)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[6-[3-[[1-(2-amino-2-oxoethyl)cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]ethyl]-N-methylcarbamate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1C[C@@H](OC(=O)N(C)CCNC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN3C(=O)CC(SCC4(CC(N)=O)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](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.

What is the InChIKey of [(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)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[6-[3-[[1-(2-amino-2-oxoethyl)cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]ethyl]-N-methylcarbamate?

The InChIKey is RPQGABRLPUSYTQ-MUNRNSEKSA-N. The full InChI is InChI=1S/C78H120F2N14O18S/c1-16-47(8)67(92(13)74(105)65(45(4)5)89-72(103)66(46(6)7)90(10)11)57(109-14)37-61(98)94-41-51(36-55(94)68(110-15)48(9)69(100)85-40-56(95)63-52(79)22-20-23-53(63)80)112-77(108)91(12)35-33-84-76(107)111-42-49-26-28-50(29-27-49)86-70(101)54(24-21-32-83-75(82)106)87-71(102)64(44(2)3)88-60(97)25-18-17-19-34-93-62(99)38-58(73(93)104)113-43-78(30-31-78)39-59(81)96/h20,22-23,26-29,44-48,51,54-55,57-58,64-68H,16-19,21,24-25,30-43H2,1-15H3,(H2,81,96)(H,84,107)(H,85,100)(H,86,101)(H,87,102)(H,88,97)(H,89,103)(H3,82,83,106)/t47-,48+,51-,54-,55-,57+,58?,64-,65-,66-,67-,68+/m0/s1.

What are the key properties of [(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)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[6-[3-[[1-(2-amino-2-oxoethyl)cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]ethyl]-N-methylcarbamate?

[(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)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[6-[3-[[1-(2-amino-2-oxoethyl)cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]ethyl]-N-methylcarbamate has a molecular weight of 1611.96 g/mol, XLogP of 4.97, 47 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(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)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-3-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[6-[3-[[1-(2-amino-2-oxoethyl)cyclopropyl]methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 118594348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).