N-[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]propyl]-N'-(8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl)pentanediamide

C56H85IN16O8 — CID 167337697

About N-[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]propyl]-N'-(8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl)pentanediamide

N-[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]propyl]-N'-(8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl)pentanediamide (PubChem CID 167337697) has the molecular formula C56H85IN16O8 and a molecular weight of 1237.30 g/mol. Its IUPAC name is N-[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]propyl]-N'-(8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl)pentanediamide.

Molecular Properties

• Compound Name: N-[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]propyl]-N'-(8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl)pentanediamide
• PubChem CID: 167337697
• Molecular Formula: C56H85IN16O8
• Molecular Weight: 1237.30 g/mol
• Exact Mass: 1236.58
• IUPAC Name: N-[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]propyl]-N'-(8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-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)CCCC(=O)NC12CNCCNCC(C)(CNCCNC1)CNCCNC2
• InChI: InChI=1S/C56H85IN16O8/c1-55-31-60-20-23-63-34-56(35-64-24-21-61-32-55,36-65-25-22-62-33-55)72-48(76)13-5-12-47(75)66-18-7-11-45-52(80)70-42(10-6-19-67-54(58)59)51(79)71-43(28-37-14-16-39-8-3-4-9-40(39)26-37)50(78)68-30-49(77)69-44(53(81)73(45)2)29-38-15-17-46(74)41(57)27-38/h3-4,8-9,14-17,26-27,42-45,60-65,74H,5-7,10-13,18-25,28-36H2,1-2H3,(H,66,75)(H,68,78)(H,69,77)(H,70,80)(H,71,79)(H,72,76)(H4,58,59,67)/t42-,43-,44+,45+,55?,56?/m0/s1
• InChIKey: DOVPZQITSSDOGQ-ATOZTZHASA-N
• XLogP: -2.11
• TPSA: 351.72 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1237.30
LogP ≤ 5	-2.11
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	15

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-[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]propyl]-N'-(8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl)pentanediamide?

The IUPAC name of N-[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]propyl]-N'-(8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl)pentanediamide (CID 167337697) is N-[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]propyl]-N'-(8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl)pentanediamide.

What is the SMILES notation for N-[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]propyl]-N'-(8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl)pentanediamide?

The canonical SMILES for N-[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]propyl]-N'-(8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-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)CCCC(=O)NC12CNCCNCC(C)(CNCCNC1)CNCCNC2.

What is the InChIKey of N-[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]propyl]-N'-(8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl)pentanediamide?

The InChIKey is DOVPZQITSSDOGQ-ATOZTZHASA-N. The full InChI is InChI=1S/C56H85IN16O8/c1-55-31-60-20-23-63-34-56(35-64-24-21-61-32-55,36-65-25-22-62-33-55)72-48(76)13-5-12-47(75)66-18-7-11-45-52(80)70-42(10-6-19-67-54(58)59)51(79)71-43(28-37-14-16-39-8-3-4-9-40(39)26-37)50(78)68-30-49(77)69-44(53(81)73(45)2)29-38-15-17-46(74)41(57)27-38/h3-4,8-9,14-17,26-27,42-45,60-65,74H,5-7,10-13,18-25,28-36H2,1-2H3,(H,66,75)(H,68,78)(H,69,77)(H,70,80)(H,71,79)(H,72,76)(H4,58,59,67)/t42-,43-,44+,45+,55?,56?/m0/s1.

What are the key properties of N-[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]propyl]-N'-(8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl)pentanediamide?

N-[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]propyl]-N'-(8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl)pentanediamide has a molecular weight of 1237.30 g/mol, XLogP of -2.11, 17 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[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]propyl]-N'-(8-methyl-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl)pentanediamide is sourced from PubChem (CID 167337697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).