2-[3-[(2S,5S,8S,11S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-11-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine

C37H49N11O6 — CID 10078747

About 2-[3-[(2S,5S,8S,11S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-11-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine

2-[3-[(2S,5S,8S,11S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-11-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine (PubChem CID 10078747) has the molecular formula C37H49N11O6 and a molecular weight of 743.87 g/mol. Its IUPAC name is 2-[3-[(2S,5S,8S,11S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-11-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-[(2S,5S,8S,11S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-11-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
• PubChem CID: 10078747
• Molecular Formula: C37H49N11O6
• Molecular Weight: 743.87 g/mol
• Exact Mass: 743.39
• IUPAC Name: 2-[3-[(2S,5S,8S,11S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-11-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
• SMILES: C[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O
• InChI: InChI=1S/C37H49N11O6/c1-21-31(50)47-29(19-22-11-14-26(49)15-12-22)35(54)46-27(8-4-16-42-36(38)39)32(51)45-28(9-5-17-43-37(40)41)33(52)48-30(34(53)44-21)20-23-10-13-24-6-2-3-7-25(24)18-23/h2-3,6-7,10-15,18,21,27-30,49H,4-5,8-9,16-17,19-20H2,1H3,(H,44,53)(H,45,51)(H,46,54)(H,47,50)(H,48,52)(H4,38,39,42)(H4,40,41,43)/t21-,27-,28-,29+,30-/m0/s1
• InChIKey: FAIFPAVCTHZTPJ-JTIXJMNMSA-N
• XLogP: -1.10
• TPSA: 294.53 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.87
LogP ≤ 5	-1.10
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2S,5S,8S,11S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-11-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine?

The IUPAC name of 2-[3-[(2S,5S,8S,11S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-11-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine (CID 10078747) is 2-[3-[(2S,5S,8S,11S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-11-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine.

What is the SMILES notation for 2-[3-[(2S,5S,8S,11S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-11-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine?

The canonical SMILES for 2-[3-[(2S,5S,8S,11S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-11-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine is C[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O.

What is the InChIKey of 2-[3-[(2S,5S,8S,11S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-11-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine?

The InChIKey is FAIFPAVCTHZTPJ-JTIXJMNMSA-N. The full InChI is InChI=1S/C37H49N11O6/c1-21-31(50)47-29(19-22-11-14-26(49)15-12-22)35(54)46-27(8-4-16-42-36(38)39)32(51)45-28(9-5-17-43-37(40)41)33(52)48-30(34(53)44-21)20-23-10-13-24-6-2-3-7-25(24)18-23/h2-3,6-7,10-15,18,21,27-30,49H,4-5,8-9,16-17,19-20H2,1H3,(H,44,53)(H,45,51)(H,46,54)(H,47,50)(H,48,52)(H4,38,39,42)(H4,40,41,43)/t21-,27-,28-,29+,30-/m0/s1.

What are the key properties of 2-[3-[(2S,5S,8S,11S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-11-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine?

2-[3-[(2S,5S,8S,11S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-11-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine has a molecular weight of 743.87 g/mol, XLogP of -1.10, 12 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2S,5S,8S,11S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-11-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine is sourced from PubChem (CID 10078747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).