2-[3-[(2S,5S,11R,14S)-11-[(4-hydroxyphenyl)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

C36H47N9O6 — CID 24882321

About 2-[3-[(2S,5S,11R,14S)-11-[(4-hydroxyphenyl)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-[(2S,5S,11R,14S)-11-[(4-hydroxyphenyl)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 24882321) has the molecular formula C36H47N9O6 and a molecular weight of 701.83 g/mol. Its IUPAC name is 2-[3-[(2S,5S,11R,14S)-11-[(4-hydroxyphenyl)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-[(2S,5S,11R,14S)-11-[(4-hydroxyphenyl)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: 24882321
• Molecular Formula: C36H47N9O6
• Molecular Weight: 701.83 g/mol
• Exact Mass: 701.36
• IUPAC Name: 2-[3-[(2S,5S,11R,14S)-11-[(4-hydroxyphenyl)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: CNCCC[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC1=O
• InChI: InChI=1S/C36H47N9O6/c1-39-16-4-8-27-33(49)43-28(9-5-17-40-36(37)38)34(50)45-29(20-23-10-13-24-6-2-3-7-25(24)18-23)32(48)41-21-31(47)42-30(35(51)44-27)19-22-11-14-26(46)15-12-22/h2-3,6-7,10-15,18,27-30,39,46H,4-5,8-9,16-17,19-21H2,1H3,(H,41,48)(H,42,47)(H,43,49)(H,44,51)(H,45,50)(H4,37,38,40)/t27-,28-,29-,30+/m0/s1
• InChIKey: QXWHDMAFGNTCHH-GCXHJFECSA-N
• XLogP: -0.55
• TPSA: 242.16 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.83
LogP ≤ 5	-0.55
H-Bond Donors ≤ 5	9
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,14S)-11-[(4-hydroxyphenyl)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-[(2S,5S,11R,14S)-11-[(4-hydroxyphenyl)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 24882321) is 2-[3-[(2S,5S,11R,14S)-11-[(4-hydroxyphenyl)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-[(2S,5S,11R,14S)-11-[(4-hydroxyphenyl)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-[(2S,5S,11R,14S)-11-[(4-hydroxyphenyl)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 CNCCC[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC1=O.

What is the InChIKey of 2-[3-[(2S,5S,11R,14S)-11-[(4-hydroxyphenyl)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 QXWHDMAFGNTCHH-GCXHJFECSA-N. The full InChI is InChI=1S/C36H47N9O6/c1-39-16-4-8-27-33(49)43-28(9-5-17-40-36(37)38)34(50)45-29(20-23-10-13-24-6-2-3-7-25(24)18-23)32(48)41-21-31(47)42-30(35(51)44-27)19-22-11-14-26(46)15-12-22/h2-3,6-7,10-15,18,27-30,39,46H,4-5,8-9,16-17,19-21H2,1H3,(H,41,48)(H,42,47)(H,43,49)(H,44,51)(H,45,50)(H4,37,38,40)/t27-,28-,29-,30+/m0/s1.

What are the key properties of 2-[3-[(2S,5S,11R,14S)-11-[(4-hydroxyphenyl)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-[(2S,5S,11R,14S)-11-[(4-hydroxyphenyl)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 701.83 g/mol, XLogP of -0.55, 12 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2S,5S,11R,14S)-11-[(4-hydroxyphenyl)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 24882321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).