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

C37H49N9O6 — CID 177133699

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

2-[3-[11-[(4-hydroxyphenyl)methyl]-13-methyl-14-[3-(methylamino)propyl]-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine (PubChem CID 177133699) has the molecular formula C37H49N9O6 and a molecular weight of 715.86 g/mol. Its IUPAC name is 2-[3-[11-[(4-hydroxyphenyl)methyl]-13-methyl-14-[3-(methylamino)propyl]-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-[11-[(4-hydroxyphenyl)methyl]-13-methyl-14-[3-(methylamino)propyl]-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
• PubChem CID: 177133699
• Molecular Formula: C37H49N9O6
• Molecular Weight: 715.86 g/mol
• Exact Mass: 715.38
• IUPAC Name: 2-[3-[11-[(4-hydroxyphenyl)methyl]-13-methyl-14-[3-(methylamino)propyl]-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
• SMILES: CNCCCC1C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc2ccc3ccccc3c2)C(=O)NCC(=O)NC(Cc2ccc(O)cc2)C(=O)N1C
• InChI: InChI=1S/C37H49N9O6/c1-40-17-6-10-31-35(51)44-28(9-5-18-41-37(38)39)34(50)45-29(21-24-11-14-25-7-3-4-8-26(25)19-24)33(49)42-22-32(48)43-30(36(52)46(31)2)20-23-12-15-27(47)16-13-23/h3-4,7-8,11-16,19,28-31,40,47H,5-6,9-10,17-18,20-22H2,1-2H3,(H,42,49)(H,43,48)(H,44,51)(H,45,50)(H4,38,39,41)
• InChIKey: QSSOVUJVLHPHQD-UHFFFAOYSA-N
• XLogP: -0.20
• TPSA: 233.37 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.86
LogP ≤ 5	-0.20
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-[11-[(4-hydroxyphenyl)methyl]-13-methyl-14-[3-(methylamino)propyl]-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-[11-[(4-hydroxyphenyl)methyl]-13-methyl-14-[3-(methylamino)propyl]-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine (CID 177133699) is 2-[3-[11-[(4-hydroxyphenyl)methyl]-13-methyl-14-[3-(methylamino)propyl]-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-[11-[(4-hydroxyphenyl)methyl]-13-methyl-14-[3-(methylamino)propyl]-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-[11-[(4-hydroxyphenyl)methyl]-13-methyl-14-[3-(methylamino)propyl]-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine is CNCCCC1C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc2ccc3ccccc3c2)C(=O)NCC(=O)NC(Cc2ccc(O)cc2)C(=O)N1C.

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

The InChIKey is QSSOVUJVLHPHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49N9O6/c1-40-17-6-10-31-35(51)44-28(9-5-18-41-37(38)39)34(50)45-29(21-24-11-14-25-7-3-4-8-26(25)19-24)33(49)42-22-32(48)43-30(36(52)46(31)2)20-23-12-15-27(47)16-13-23/h3-4,7-8,11-16,19,28-31,40,47H,5-6,9-10,17-18,20-22H2,1-2H3,(H,42,49)(H,43,48)(H,44,51)(H,45,50)(H4,38,39,41).

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

2-[3-[11-[(4-hydroxyphenyl)methyl]-13-methyl-14-[3-(methylamino)propyl]-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 715.86 g/mol, XLogP of -0.20, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[11-[(4-hydroxyphenyl)methyl]-13-methyl-14-[3-(methylamino)propyl]-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 177133699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).