[2-[2-[[2-[[5-[[5-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-5-oxopentyl]amino]-5-oxopentyl]amino]-2-oxoethyl]-ethylamino]ethyl-methylamino]acetyl] 2-(methylamino)ethaneperoxoate

C58H86N14O13 — CID 88893113

About [2-[2-[[2-[[5-[[5-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-5-oxopentyl]amino]-5-oxopentyl]amino]-2-oxoethyl]-ethylamino]ethyl-methylamino]acetyl] 2-(methylamino)ethaneperoxoate

[2-[2-[[2-[[5-[[5-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-5-oxopentyl]amino]-5-oxopentyl]amino]-2-oxoethyl]-ethylamino]ethyl-methylamino]acetyl] 2-(methylamino)ethaneperoxoate (PubChem CID 88893113) has the molecular formula C58H86N14O13 and a molecular weight of 1187.41 g/mol. Its IUPAC name is [2-[2-[[2-[[5-[[5-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-5-oxopentyl]amino]-5-oxopentyl]amino]-2-oxoethyl]-ethylamino]ethyl-methylamino]acetyl] 2-(methylamino)ethaneperoxoate.

Molecular Properties

• Compound Name: [2-[2-[[2-[[5-[[5-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-5-oxopentyl]amino]-5-oxopentyl]amino]-2-oxoethyl]-ethylamino]ethyl-methylamino]acetyl] 2-(methylamino)ethaneperoxoate
• PubChem CID: 88893113
• Molecular Formula: C58H86N14O13
• Molecular Weight: 1187.41 g/mol
• Exact Mass: 1186.65
• IUPAC Name: [2-[2-[[2-[[5-[[5-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-5-oxopentyl]amino]-5-oxopentyl]amino]-2-oxoethyl]-ethylamino]ethyl-methylamino]acetyl] 2-(methylamino)ethaneperoxoate
• SMILES: CCN(CCN(C)CC(=O)OOC(=O)CNC)CC(=O)NCCCCC(=O)NCCCCC(=O)NCCC[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1C
• InChI: InChI=1S/C58H86N14O13/c1-5-72(31-30-70(3)38-53(79)85-84-52(78)36-61-2)37-51(77)64-27-11-9-18-48(74)62-26-10-8-19-49(75)63-28-13-17-47-56(82)68-44(16-12-29-65-58(59)60)55(81)69-45(34-40-20-23-41-14-6-7-15-42(41)32-40)54(80)66-35-50(76)67-46(57(83)71(47)4)33-39-21-24-43(73)25-22-39/h6-7,14-15,20-25,32,44-47,61,73H,5,8-13,16-19,26-31,33-38H2,1-4H3,(H,62,74)(H,63,75)(H,64,77)(H,66,80)(H,67,76)(H,68,82)(H,69,81)(H4,59,60,65)/t44-,45-,46+,47+/m0/s1
• InChIKey: LJDGSHRGMBUVAW-YODRRRGSSA-N
• XLogP: -1.26
• TPSA: 379.75 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 17
• Rotatable Bonds: 32
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1187.41
LogP ≤ 5	-1.26
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-[[2-[[5-[[5-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-5-oxopentyl]amino]-5-oxopentyl]amino]-2-oxoethyl]-ethylamino]ethyl-methylamino]acetyl] 2-(methylamino)ethaneperoxoate?

The IUPAC name of [2-[2-[[2-[[5-[[5-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-5-oxopentyl]amino]-5-oxopentyl]amino]-2-oxoethyl]-ethylamino]ethyl-methylamino]acetyl] 2-(methylamino)ethaneperoxoate (CID 88893113) is [2-[2-[[2-[[5-[[5-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-5-oxopentyl]amino]-5-oxopentyl]amino]-2-oxoethyl]-ethylamino]ethyl-methylamino]acetyl] 2-(methylamino)ethaneperoxoate.

What is the SMILES notation for [2-[2-[[2-[[5-[[5-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-5-oxopentyl]amino]-5-oxopentyl]amino]-2-oxoethyl]-ethylamino]ethyl-methylamino]acetyl] 2-(methylamino)ethaneperoxoate?

The canonical SMILES for [2-[2-[[2-[[5-[[5-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-5-oxopentyl]amino]-5-oxopentyl]amino]-2-oxoethyl]-ethylamino]ethyl-methylamino]acetyl] 2-(methylamino)ethaneperoxoate is CCN(CCN(C)CC(=O)OOC(=O)CNC)CC(=O)NCCCCC(=O)NCCCCC(=O)NCCC[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1C.

What is the InChIKey of [2-[2-[[2-[[5-[[5-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-5-oxopentyl]amino]-5-oxopentyl]amino]-2-oxoethyl]-ethylamino]ethyl-methylamino]acetyl] 2-(methylamino)ethaneperoxoate?

The InChIKey is LJDGSHRGMBUVAW-YODRRRGSSA-N. The full InChI is InChI=1S/C58H86N14O13/c1-5-72(31-30-70(3)38-53(79)85-84-52(78)36-61-2)37-51(77)64-27-11-9-18-48(74)62-26-10-8-19-49(75)63-28-13-17-47-56(82)68-44(16-12-29-65-58(59)60)55(81)69-45(34-40-20-23-41-14-6-7-15-42(41)32-40)54(80)66-35-50(76)67-46(57(83)71(47)4)33-39-21-24-43(73)25-22-39/h6-7,14-15,20-25,32,44-47,61,73H,5,8-13,16-19,26-31,33-38H2,1-4H3,(H,62,74)(H,63,75)(H,64,77)(H,66,80)(H,67,76)(H,68,82)(H,69,81)(H4,59,60,65)/t44-,45-,46+,47+/m0/s1.

What are the key properties of [2-[2-[[2-[[5-[[5-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-5-oxopentyl]amino]-5-oxopentyl]amino]-2-oxoethyl]-ethylamino]ethyl-methylamino]acetyl] 2-(methylamino)ethaneperoxoate?

[2-[2-[[2-[[5-[[5-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-5-oxopentyl]amino]-5-oxopentyl]amino]-2-oxoethyl]-ethylamino]ethyl-methylamino]acetyl] 2-(methylamino)ethaneperoxoate has a molecular weight of 1187.41 g/mol, XLogP of -1.26, 32 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[[2-[[5-[[5-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-5-oxopentyl]amino]-5-oxopentyl]amino]-2-oxoethyl]-ethylamino]ethyl-methylamino]acetyl] 2-(methylamino)ethaneperoxoate is sourced from PubChem (CID 88893113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).