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

C38H51N9O6 — CID 66552426

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

2-[3-[(2S,5S,11R)-13-(6-aminohexyl)-11-[(4-hydroxyphenyl)methyl]-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine (PubChem CID 66552426) has the molecular formula C38H51N9O6 and a molecular weight of 729.88 g/mol. Its IUPAC name is 2-[3-[(2S,5S,11R)-13-(6-aminohexyl)-11-[(4-hydroxyphenyl)methyl]-5-(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,11R)-13-(6-aminohexyl)-11-[(4-hydroxyphenyl)methyl]-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
• PubChem CID: 66552426
• Molecular Formula: C38H51N9O6
• Molecular Weight: 729.88 g/mol
• Exact Mass: 729.40
• IUPAC Name: 2-[3-[(2S,5S,11R)-13-(6-aminohexyl)-11-[(4-hydroxyphenyl)methyl]-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
• SMILES: NCCCCCCN1CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NCC(=O)N[C@H](Cc2ccc(O)cc2)C1=O
• InChI: InChI=1S/C38H51N9O6/c39-17-5-1-2-6-19-47-24-34(50)44-30(10-7-18-42-38(40)41)36(52)46-31(22-26-11-14-27-8-3-4-9-28(27)20-26)35(51)43-23-33(49)45-32(37(47)53)21-25-12-15-29(48)16-13-25/h3-4,8-9,11-16,20,30-32,48H,1-2,5-7,10,17-19,21-24,39H2,(H,43,51)(H,44,50)(H,45,49)(H,46,52)(H4,40,41,42)/t30-,31-,32+/m0/s1
• InChIKey: VJSINSHDISVOQP-OWHBQTKESA-N
• XLogP: 0.32
• TPSA: 247.36 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.88
LogP ≤ 5	0.32
H-Bond Donors ≤ 5	8
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,11R)-13-(6-aminohexyl)-11-[(4-hydroxyphenyl)methyl]-5-(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,11R)-13-(6-aminohexyl)-11-[(4-hydroxyphenyl)methyl]-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine (CID 66552426) is 2-[3-[(2S,5S,11R)-13-(6-aminohexyl)-11-[(4-hydroxyphenyl)methyl]-5-(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,11R)-13-(6-aminohexyl)-11-[(4-hydroxyphenyl)methyl]-5-(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,11R)-13-(6-aminohexyl)-11-[(4-hydroxyphenyl)methyl]-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine is NCCCCCCN1CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NCC(=O)N[C@H](Cc2ccc(O)cc2)C1=O.

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

The InChIKey is VJSINSHDISVOQP-OWHBQTKESA-N. The full InChI is InChI=1S/C38H51N9O6/c39-17-5-1-2-6-19-47-24-34(50)44-30(10-7-18-42-38(40)41)36(52)46-31(22-26-11-14-27-8-3-4-9-28(27)20-26)35(51)43-23-33(49)45-32(37(47)53)21-25-12-15-29(48)16-13-25/h3-4,8-9,11-16,20,30-32,48H,1-2,5-7,10,17-19,21-24,39H2,(H,43,51)(H,44,50)(H,45,49)(H,46,52)(H4,40,41,42)/t30-,31-,32+/m0/s1.

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

2-[3-[(2S,5S,11R)-13-(6-aminohexyl)-11-[(4-hydroxyphenyl)methyl]-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine has a molecular weight of 729.88 g/mol, XLogP of 0.32, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2S,5S,11R)-13-(6-aminohexyl)-11-[(4-hydroxyphenyl)methyl]-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine is sourced from PubChem (CID 66552426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).