[4-[[(2S)-6-amino-2-[[2-[2-[2-[2-[2-[4-[[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl [(5S)-5-ethyl-10-methylidene-6-oxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2,4(9),14,16,21,23-heptaen-5-yl] carbonate

C61H71N11O16 — CID 170144631

About [4-[[(2S)-6-amino-2-[[2-[2-[2-[2-[2-[4-[[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl [(5S)-5-ethyl-10-methylidene-6-oxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2,4(9),14,16,21,23-heptaen-5-yl] carbonate

[4-[[(2S)-6-amino-2-[[2-[2-[2-[2-[2-[4-[[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl [(5S)-5-ethyl-10-methylidene-6-oxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2,4(9),14,16,21,23-heptaen-5-yl] carbonate (PubChem CID 170144631) has the molecular formula C61H71N11O16 and a molecular weight of 1214.30 g/mol. Its IUPAC name is [4-[[(2S)-6-amino-2-[[2-[2-[2-[2-[2-[4-[[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl [(5S)-5-ethyl-10-methylidene-6-oxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2,4(9),14,16,21,23-heptaen-5-yl] carbonate.

Molecular Properties

• Compound Name: [4-[[(2S)-6-amino-2-[[2-[2-[2-[2-[2-[4-[[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl [(5S)-5-ethyl-10-methylidene-6-oxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2,4(9),14,16,21,23-heptaen-5-yl] carbonate
• PubChem CID: 170144631
• Molecular Formula: C61H71N11O16
• Molecular Weight: 1214.30 g/mol
• Exact Mass: 1213.51
• IUPAC Name: [4-[[(2S)-6-amino-2-[[2-[2-[2-[2-[2-[4-[[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl [(5S)-5-ethyl-10-methylidene-6-oxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2,4(9),14,16,21,23-heptaen-5-yl] carbonate
• SMILES: C=C1C2=C(C=C3c4nc5cc6c(cc5cc4CN13)OCO6)[C@](CC)(OC(=O)OCc1ccc(NC(=O)[C@H](CCCCN)NC(=O)COCC(=O)NCCOCCOCCn3cc(CNC(=O)C4CCC(CN5C(=O)C=CC5=O)CC4)nn3)cc1)C(=O)OC2
• InChI: InChI=1S/C61H71N11O16/c1-3-61(46-26-49-56-42(30-71(49)37(2)45(46)33-84-59(61)79)24-41-25-50-51(87-36-86-50)27-48(41)67-56)88-60(80)85-32-39-9-13-43(14-10-39)65-58(78)47(6-4-5-17-62)66-53(74)35-83-34-52(73)63-18-20-81-22-23-82-21-19-70-31-44(68-69-70)28-64-57(77)40-11-7-38(8-12-40)29-72-54(75)15-16-55(72)76/h9-10,13-16,24-27,31,38,40,47H,2-8,11-12,17-23,28-30,32-36,62H2,1H3,(H,63,73)(H,64,77)(H,65,78)(H,66,74)/t38?,40?,47-,61-/m0/s1
• InChIKey: CDFBPWDYWMMMPO-GJOLZYQUSA-N
• XLogP: 3.36
• TPSA: 334.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 29
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1214.30
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

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)-6-amino-2-[[2-[2-[2-[2-[2-[4-[[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl [(5S)-5-ethyl-10-methylidene-6-oxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2,4(9),14,16,21,23-heptaen-5-yl] carbonate?

The IUPAC name of [4-[[(2S)-6-amino-2-[[2-[2-[2-[2-[2-[4-[[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl [(5S)-5-ethyl-10-methylidene-6-oxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2,4(9),14,16,21,23-heptaen-5-yl] carbonate (CID 170144631) is [4-[[(2S)-6-amino-2-[[2-[2-[2-[2-[2-[4-[[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl [(5S)-5-ethyl-10-methylidene-6-oxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2,4(9),14,16,21,23-heptaen-5-yl] carbonate.

What is the SMILES notation for [4-[[(2S)-6-amino-2-[[2-[2-[2-[2-[2-[4-[[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl [(5S)-5-ethyl-10-methylidene-6-oxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2,4(9),14,16,21,23-heptaen-5-yl] carbonate?

The canonical SMILES for [4-[[(2S)-6-amino-2-[[2-[2-[2-[2-[2-[4-[[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl [(5S)-5-ethyl-10-methylidene-6-oxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2,4(9),14,16,21,23-heptaen-5-yl] carbonate is C=C1C2=C(C=C3c4nc5cc6c(cc5cc4CN13)OCO6)[C@](CC)(OC(=O)OCc1ccc(NC(=O)[C@H](CCCCN)NC(=O)COCC(=O)NCCOCCOCCn3cc(CNC(=O)C4CCC(CN5C(=O)C=CC5=O)CC4)nn3)cc1)C(=O)OC2.

What is the InChIKey of [4-[[(2S)-6-amino-2-[[2-[2-[2-[2-[2-[4-[[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl [(5S)-5-ethyl-10-methylidene-6-oxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2,4(9),14,16,21,23-heptaen-5-yl] carbonate?

The InChIKey is CDFBPWDYWMMMPO-GJOLZYQUSA-N. The full InChI is InChI=1S/C61H71N11O16/c1-3-61(46-26-49-56-42(30-71(49)37(2)45(46)33-84-59(61)79)24-41-25-50-51(87-36-86-50)27-48(41)67-56)88-60(80)85-32-39-9-13-43(14-10-39)65-58(78)47(6-4-5-17-62)66-53(74)35-83-34-52(73)63-18-20-81-22-23-82-21-19-70-31-44(68-69-70)28-64-57(77)40-11-7-38(8-12-40)29-72-54(75)15-16-55(72)76/h9-10,13-16,24-27,31,38,40,47H,2-8,11-12,17-23,28-30,32-36,62H2,1H3,(H,63,73)(H,64,77)(H,65,78)(H,66,74)/t38?,40?,47-,61-/m0/s1.

What are the key properties of [4-[[(2S)-6-amino-2-[[2-[2-[2-[2-[2-[4-[[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl [(5S)-5-ethyl-10-methylidene-6-oxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2,4(9),14,16,21,23-heptaen-5-yl] carbonate?

[4-[[(2S)-6-amino-2-[[2-[2-[2-[2-[2-[4-[[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl [(5S)-5-ethyl-10-methylidene-6-oxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2,4(9),14,16,21,23-heptaen-5-yl] carbonate has a molecular weight of 1214.30 g/mol, XLogP of 3.36, 29 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-6-amino-2-[[2-[2-[2-[2-[2-[4-[[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl [(5S)-5-ethyl-10-methylidene-6-oxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2,4(9),14,16,21,23-heptaen-5-yl] carbonate is sourced from PubChem (CID 170144631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).