N-[2-[2-[[4-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxy-3-iodophenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-4-oxobutanoyl]amino]ethoxy]ethyl]-N'-(10-methyl-5,8,12,15,18-pentaza-1-azoniatricyclo[8.5.4.13,15]icosan-3-yl)pentanediamide

C64H98IN18O11+ — CID 167337702

About N-[2-[2-[[4-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxy-3-iodophenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-4-oxobutanoyl]amino]ethoxy]ethyl]-N'-(10-methyl-5,8,12,15,18-pentaza-1-azoniatricyclo[8.5.4.13,15]icosan-3-yl)pentanediamide

N-[2-[2-[[4-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxy-3-iodophenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-4-oxobutanoyl]amino]ethoxy]ethyl]-N'-(10-methyl-5,8,12,15,18-pentaza-1-azoniatricyclo[8.5.4.13,15]icosan-3-yl)pentanediamide (PubChem CID 167337702) has the molecular formula C64H98IN18O11+ and a molecular weight of 1422.51 g/mol. Its IUPAC name is N-[2-[2-[[4-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxy-3-iodophenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-4-oxobutanoyl]amino]ethoxy]ethyl]-N'-(10-methyl-5,8,12,15,18-pentaza-1-azoniatricyclo[8.5.4.13,15]icosan-3-yl)pentanediamide.

Molecular Properties

• Compound Name: N-[2-[2-[[4-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxy-3-iodophenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-4-oxobutanoyl]amino]ethoxy]ethyl]-N'-(10-methyl-5,8,12,15,18-pentaza-1-azoniatricyclo[8.5.4.13,15]icosan-3-yl)pentanediamide
• PubChem CID: 167337702
• Molecular Formula: C64H98IN18O11+
• Molecular Weight: 1422.51 g/mol
• Exact Mass: 1421.67
• IUPAC Name: N-[2-[2-[[4-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxy-3-iodophenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-4-oxobutanoyl]amino]ethoxy]ethyl]-N'-(10-methyl-5,8,12,15,18-pentaza-1-azoniatricyclo[8.5.4.13,15]icosan-3-yl)pentanediamide
• SMILES: CN1C(=O)[C@@H](Cc2ccc(O)c(I)c2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]1CCCNC(=O)CCC(=O)NCCOCCNC(=O)CCCC(=O)NC12CNCCNCC3(C)CNCCN(C1)[NH+](CCNC3)C2
• InChI: InChI=1S/C64H97IN18O11/c1-63-37-68-22-23-69-40-64(41-82(28-24-70-38-63)83(42-64)29-25-71-39-63)80-56(88)13-5-12-53(85)73-26-30-94-31-27-74-55(87)19-18-54(86)72-20-7-11-51-60(92)78-48(10-6-21-75-62(66)67)59(91)79-49(34-43-14-16-45-8-3-4-9-46(45)32-43)58(90)76-36-57(89)77-50(61(93)81(51)2)35-44-15-17-52(84)47(65)33-44/h3-4,8-9,14-17,32-33,48-51,68-71,84H,5-7,10-13,18-31,34-42H2,1-2H3,(H,72,86)(H,73,85)(H,74,87)(H,76,90)(H,77,89)(H,78,92)(H,79,91)(H,80,88)(H4,66,67,75)/p+1/t48-,49-,50+,51+,63?,64?/m0/s1
• InChIKey: DETRYAFWDVGACE-NXIUJBCOSA-O
• XLogP: -4.14
• TPSA: 402.77 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1422.51
LogP ≤ 5	-4.14
H-Bond Donors ≤ 5	16
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': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[4-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxy-3-iodophenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-4-oxobutanoyl]amino]ethoxy]ethyl]-N'-(10-methyl-5,8,12,15,18-pentaza-1-azoniatricyclo[8.5.4.13,15]icosan-3-yl)pentanediamide?

The IUPAC name of N-[2-[2-[[4-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxy-3-iodophenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-4-oxobutanoyl]amino]ethoxy]ethyl]-N'-(10-methyl-5,8,12,15,18-pentaza-1-azoniatricyclo[8.5.4.13,15]icosan-3-yl)pentanediamide (CID 167337702) is N-[2-[2-[[4-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxy-3-iodophenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-4-oxobutanoyl]amino]ethoxy]ethyl]-N'-(10-methyl-5,8,12,15,18-pentaza-1-azoniatricyclo[8.5.4.13,15]icosan-3-yl)pentanediamide.

What is the SMILES notation for N-[2-[2-[[4-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxy-3-iodophenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-4-oxobutanoyl]amino]ethoxy]ethyl]-N'-(10-methyl-5,8,12,15,18-pentaza-1-azoniatricyclo[8.5.4.13,15]icosan-3-yl)pentanediamide?

The canonical SMILES for N-[2-[2-[[4-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxy-3-iodophenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-4-oxobutanoyl]amino]ethoxy]ethyl]-N'-(10-methyl-5,8,12,15,18-pentaza-1-azoniatricyclo[8.5.4.13,15]icosan-3-yl)pentanediamide is CN1C(=O)[C@@H](Cc2ccc(O)c(I)c2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]1CCCNC(=O)CCC(=O)NCCOCCNC(=O)CCCC(=O)NC12CNCCNCC3(C)CNCCN(C1)[NH+](CCNC3)C2.

What is the InChIKey of N-[2-[2-[[4-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxy-3-iodophenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-4-oxobutanoyl]amino]ethoxy]ethyl]-N'-(10-methyl-5,8,12,15,18-pentaza-1-azoniatricyclo[8.5.4.13,15]icosan-3-yl)pentanediamide?

The InChIKey is DETRYAFWDVGACE-NXIUJBCOSA-O. The full InChI is InChI=1S/C64H97IN18O11/c1-63-37-68-22-23-69-40-64(41-82(28-24-70-38-63)83(42-64)29-25-71-39-63)80-56(88)13-5-12-53(85)73-26-30-94-31-27-74-55(87)19-18-54(86)72-20-7-11-51-60(92)78-48(10-6-21-75-62(66)67)59(91)79-49(34-43-14-16-45-8-3-4-9-46(45)32-43)58(90)76-36-57(89)77-50(61(93)81(51)2)35-44-15-17-52(84)47(65)33-44/h3-4,8-9,14-17,32-33,48-51,68-71,84H,5-7,10-13,18-31,34-42H2,1-2H3,(H,72,86)(H,73,85)(H,74,87)(H,76,90)(H,77,89)(H,78,92)(H,79,91)(H,80,88)(H4,66,67,75)/p+1/t48-,49-,50+,51+,63?,64?/m0/s1.

What are the key properties of N-[2-[2-[[4-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxy-3-iodophenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-4-oxobutanoyl]amino]ethoxy]ethyl]-N'-(10-methyl-5,8,12,15,18-pentaza-1-azoniatricyclo[8.5.4.13,15]icosan-3-yl)pentanediamide?

N-[2-[2-[[4-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxy-3-iodophenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-4-oxobutanoyl]amino]ethoxy]ethyl]-N'-(10-methyl-5,8,12,15,18-pentaza-1-azoniatricyclo[8.5.4.13,15]icosan-3-yl)pentanediamide has a molecular weight of 1422.51 g/mol, XLogP of -4.14, 26 rotatable bonds, 16 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[[4-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxy-3-iodophenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylamino]-4-oxobutanoyl]amino]ethoxy]ethyl]-N'-(10-methyl-5,8,12,15,18-pentaza-1-azoniatricyclo[8.5.4.13,15]icosan-3-yl)pentanediamide is sourced from PubChem (CID 167337702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).