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

C41H57N11O6S — CID 163914626

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

2-[3-[(2S,5S,8S,11R,14R)-13-[6-(diaminomethylideneamino)hexyl]-11-[(4-hydroxyphenyl)methyl]-14-methyl-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-8-(sulfanylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine (PubChem CID 163914626) has the molecular formula C41H57N11O6S and a molecular weight of 832.04 g/mol. Its IUPAC name is 2-[3-[(2S,5S,8S,11R,14R)-13-[6-(diaminomethylideneamino)hexyl]-11-[(4-hydroxyphenyl)methyl]-14-methyl-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-8-(sulfanylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-[(2S,5S,8S,11R,14R)-13-[6-(diaminomethylideneamino)hexyl]-11-[(4-hydroxyphenyl)methyl]-14-methyl-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-8-(sulfanylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
• PubChem CID: 163914626
• Molecular Formula: C41H57N11O6S
• Molecular Weight: 832.04 g/mol
• Exact Mass: 831.42
• IUPAC Name: 2-[3-[(2S,5S,8S,11R,14R)-13-[6-(diaminomethylideneamino)hexyl]-11-[(4-hydroxyphenyl)methyl]-14-methyl-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-8-(sulfanylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
• SMILES: C[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@H](CS)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1CCCCCCN=C(N)N
• InChI: InChI=1S/C41H57N11O6S/c1-25-35(54)48-31(11-8-19-47-41(44)45)36(55)49-32(23-27-12-15-28-9-4-5-10-29(28)21-27)37(56)51-34(24-59)38(57)50-33(22-26-13-16-30(53)17-14-26)39(58)52(25)20-7-3-2-6-18-46-40(42)43/h4-5,9-10,12-17,21,25,31-34,53,59H,2-3,6-8,11,18-20,22-24H2,1H3,(H,48,54)(H,49,55)(H,50,57)(H,51,56)(H4,42,43,46)(H4,44,45,47)/t25-,31+,32+,33-,34-/m1/s1
• InChIKey: QVDPZNKPYODMDD-LVLVAWRASA-N
• XLogP: 0.32
• TPSA: 285.74 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.04
LogP ≤ 5	0.32
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

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': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[3-[(2S,5S,8S,11R,14R)-13-[6-(diaminomethylideneamino)hexyl]-11-[(4-hydroxyphenyl)methyl]-14-methyl-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-8-(sulfanylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine (CID 163914626) is 2-[3-[(2S,5S,8S,11R,14R)-13-[6-(diaminomethylideneamino)hexyl]-11-[(4-hydroxyphenyl)methyl]-14-methyl-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-8-(sulfanylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine.

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

The canonical SMILES for 2-[3-[(2S,5S,8S,11R,14R)-13-[6-(diaminomethylideneamino)hexyl]-11-[(4-hydroxyphenyl)methyl]-14-methyl-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-8-(sulfanylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine is C[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@H](CS)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1CCCCCCN=C(N)N.

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

The InChIKey is QVDPZNKPYODMDD-LVLVAWRASA-N. The full InChI is InChI=1S/C41H57N11O6S/c1-25-35(54)48-31(11-8-19-47-41(44)45)36(55)49-32(23-27-12-15-28-9-4-5-10-29(28)21-27)37(56)51-34(24-59)38(57)50-33(22-26-13-16-30(53)17-14-26)39(58)52(25)20-7-3-2-6-18-46-40(42)43/h4-5,9-10,12-17,21,25,31-34,53,59H,2-3,6-8,11,18-20,22-24H2,1H3,(H,48,54)(H,49,55)(H,50,57)(H,51,56)(H4,42,43,46)(H4,44,45,47)/t25-,31+,32+,33-,34-/m1/s1.

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

2-[3-[(2S,5S,8S,11R,14R)-13-[6-(diaminomethylideneamino)hexyl]-11-[(4-hydroxyphenyl)methyl]-14-methyl-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-8-(sulfanylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine has a molecular weight of 832.04 g/mol, XLogP of 0.32, 16 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2S,5S,8S,11R,14R)-13-[6-(diaminomethylideneamino)hexyl]-11-[(4-hydroxyphenyl)methyl]-14-methyl-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-8-(sulfanylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine is sourced from PubChem (CID 163914626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).