[4-[[(2S)-2-[[(2S)-2-[6-[3-(6-amino-6-oxohexyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(3S,5S)-5-[(1R,2R)-3-[2-(2,6-difluorophenyl)ethylamino]-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-methylcarbamate

C75H119F2N13O15S — CID 90275120

About [4-[[(2S)-2-[[(2S)-2-[6-[3-(6-amino-6-oxohexyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(3S,5S)-5-[(1R,2R)-3-[2-(2,6-difluorophenyl)ethylamino]-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-methylcarbamate

[4-[[(2S)-2-[[(2S)-2-[6-[3-(6-amino-6-oxohexyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(3S,5S)-5-[(1R,2R)-3-[2-(2,6-difluorophenyl)ethylamino]-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-methylcarbamate (PubChem CID 90275120) has the molecular formula C75H119F2N13O15S and a molecular weight of 1512.92 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-[6-[3-(6-amino-6-oxohexyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(3S,5S)-5-[(1R,2R)-3-[2-(2,6-difluorophenyl)ethylamino]-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-methylcarbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[[(2S)-2-[6-[3-(6-amino-6-oxohexyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(3S,5S)-5-[(1R,2R)-3-[2-(2,6-difluorophenyl)ethylamino]-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-methylcarbamate
• PubChem CID: 90275120
• Molecular Formula: C75H119F2N13O15S
• Molecular Weight: 1512.92 g/mol
• Exact Mass: 1511.86
• IUPAC Name: [4-[[(2S)-2-[[(2S)-2-[6-[3-(6-amino-6-oxohexyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(3S,5S)-5-[(1R,2R)-3-[2-(2,6-difluorophenyl)ethylamino]-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-methylcarbamate
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1C[C@@H](N(C)C(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN3C(=O)CC(SCCCCCC(N)=O)C3=O)C(C)C)cc2)C[C@H]1[C@H](OC)[C@@H](C)C(=O)NCCc1c(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/C75H119F2N13O15S/c1-16-47(8)66(88(13)73(100)64(45(4)5)85-71(98)65(46(6)7)86(10)11)57(103-14)40-61(93)90-42-51(39-56(90)67(104-15)48(9)68(95)80-36-34-52-53(76)25-23-26-54(52)77)87(12)75(102)105-43-49-30-32-50(33-31-49)82-69(96)55(27-24-35-81-74(79)101)83-70(97)63(44(2)3)84-60(92)29-20-17-21-37-89-62(94)41-58(72(89)99)106-38-22-18-19-28-59(78)91/h23,25-26,30-33,44-48,51,55-58,63-67H,16-22,24,27-29,34-43H2,1-15H3,(H2,78,91)(H,80,95)(H,82,96)(H,83,97)(H,84,92)(H,85,98)(H3,79,81,101)/t47-,48+,51-,55-,56-,57+,58?,63-,64-,65-,66-,67+/m0/s1
• InChIKey: FSNWAOBNNILMAT-MWQDBHRWSA-N
• XLogP: 6.00
• TPSA: 372.95 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 46
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1512.92
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

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-[[(2S)-2-[[(2S)-2-[6-[3-(6-amino-6-oxohexyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(3S,5S)-5-[(1R,2R)-3-[2-(2,6-difluorophenyl)ethylamino]-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-methylcarbamate?

The IUPAC name of [4-[[(2S)-2-[[(2S)-2-[6-[3-(6-amino-6-oxohexyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(3S,5S)-5-[(1R,2R)-3-[2-(2,6-difluorophenyl)ethylamino]-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-methylcarbamate (CID 90275120) is [4-[[(2S)-2-[[(2S)-2-[6-[3-(6-amino-6-oxohexyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(3S,5S)-5-[(1R,2R)-3-[2-(2,6-difluorophenyl)ethylamino]-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-methylcarbamate.

What is the SMILES notation for [4-[[(2S)-2-[[(2S)-2-[6-[3-(6-amino-6-oxohexyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(3S,5S)-5-[(1R,2R)-3-[2-(2,6-difluorophenyl)ethylamino]-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-methylcarbamate?

The canonical SMILES for [4-[[(2S)-2-[[(2S)-2-[6-[3-(6-amino-6-oxohexyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(3S,5S)-5-[(1R,2R)-3-[2-(2,6-difluorophenyl)ethylamino]-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-methylcarbamate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1C[C@@H](N(C)C(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN3C(=O)CC(SCCCCCC(N)=O)C3=O)C(C)C)cc2)C[C@H]1[C@H](OC)[C@@H](C)C(=O)NCCc1c(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 [4-[[(2S)-2-[[(2S)-2-[6-[3-(6-amino-6-oxohexyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(3S,5S)-5-[(1R,2R)-3-[2-(2,6-difluorophenyl)ethylamino]-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-methylcarbamate?

The InChIKey is FSNWAOBNNILMAT-MWQDBHRWSA-N. The full InChI is InChI=1S/C75H119F2N13O15S/c1-16-47(8)66(88(13)73(100)64(45(4)5)85-71(98)65(46(6)7)86(10)11)57(103-14)40-61(93)90-42-51(39-56(90)67(104-15)48(9)68(95)80-36-34-52-53(76)25-23-26-54(52)77)87(12)75(102)105-43-49-30-32-50(33-31-49)82-69(96)55(27-24-35-81-74(79)101)83-70(97)63(44(2)3)84-60(92)29-20-17-21-37-89-62(94)41-58(72(89)99)106-38-22-18-19-28-59(78)91/h23,25-26,30-33,44-48,51,55-58,63-67H,16-22,24,27-29,34-43H2,1-15H3,(H2,78,91)(H,80,95)(H,82,96)(H,83,97)(H,84,92)(H,85,98)(H3,79,81,101)/t47-,48+,51-,55-,56-,57+,58?,63-,64-,65-,66-,67+/m0/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-2-[6-[3-(6-amino-6-oxohexyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(3S,5S)-5-[(1R,2R)-3-[2-(2,6-difluorophenyl)ethylamino]-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-methylcarbamate?

[4-[[(2S)-2-[[(2S)-2-[6-[3-(6-amino-6-oxohexyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(3S,5S)-5-[(1R,2R)-3-[2-(2,6-difluorophenyl)ethylamino]-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-methylcarbamate has a molecular weight of 1512.92 g/mol, XLogP of 6.00, 46 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-2-[6-[3-(6-amino-6-oxohexyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(3S,5S)-5-[(1R,2R)-3-[2-(2,6-difluorophenyl)ethylamino]-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-methylcarbamate is sourced from PubChem (CID 90275120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).