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

C36H48N12O5 — CID 53344612

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

2-[3-[(2S,5S,8R,14S)-9-amino-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-3,6,12,15-tetraoxo-1,4,7,10,13-pentazacyclopentadec-9-en-2-yl]propyl]guanidine (PubChem CID 53344612) has the molecular formula C36H48N12O5 and a molecular weight of 728.86 g/mol. Its IUPAC name is 2-[3-[(2S,5S,8R,14S)-9-amino-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-3,6,12,15-tetraoxo-1,4,7,10,13-pentazacyclopentadec-9-en-2-yl]propyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-[(2S,5S,8R,14S)-9-amino-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-3,6,12,15-tetraoxo-1,4,7,10,13-pentazacyclopentadec-9-en-2-yl]propyl]guanidine
• PubChem CID: 53344612
• Molecular Formula: C36H48N12O5
• Molecular Weight: 728.86 g/mol
• Exact Mass: 728.39
• IUPAC Name: 2-[3-[(2S,5S,8R,14S)-9-amino-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-3,6,12,15-tetraoxo-1,4,7,10,13-pentazacyclopentadec-9-en-2-yl]propyl]guanidine
• SMILES: NC(N)=NCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C/N=C(/N)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC1=O
• InChI: InChI=1S/C36H48N12O5/c37-31-28(19-22-9-12-23-5-1-2-6-24(23)17-22)48-33(52)27(8-4-16-43-36(40)41)46-32(51)26(7-3-15-42-35(38)39)47-34(53)29(45-30(50)20-44-31)18-21-10-13-25(49)14-11-21/h1-2,5-6,9-14,17,26-29,49H,3-4,7-8,15-16,18-20H2,(H2,37,44)(H,45,50)(H,46,51)(H,47,53)(H,48,52)(H4,38,39,42)(H4,40,41,43)/t26-,27-,28+,29-/m0/s1
• InChIKey: QIWQGHHPOUFQSH-FKWFRFQNSA-N
• XLogP: -1.25
• TPSA: 303.81 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.86
LogP ≤ 5	-1.25
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'}

Frequently Asked Questions

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

The IUPAC name of 2-[3-[(2S,5S,8R,14S)-9-amino-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-3,6,12,15-tetraoxo-1,4,7,10,13-pentazacyclopentadec-9-en-2-yl]propyl]guanidine (CID 53344612) is 2-[3-[(2S,5S,8R,14S)-9-amino-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-3,6,12,15-tetraoxo-1,4,7,10,13-pentazacyclopentadec-9-en-2-yl]propyl]guanidine.

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

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

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

The InChIKey is QIWQGHHPOUFQSH-FKWFRFQNSA-N. The full InChI is InChI=1S/C36H48N12O5/c37-31-28(19-22-9-12-23-5-1-2-6-24(23)17-22)48-33(52)27(8-4-16-43-36(40)41)46-32(51)26(7-3-15-42-35(38)39)47-34(53)29(45-30(50)20-44-31)18-21-10-13-25(49)14-11-21/h1-2,5-6,9-14,17,26-29,49H,3-4,7-8,15-16,18-20H2,(H2,37,44)(H,45,50)(H,46,51)(H,47,53)(H,48,52)(H4,38,39,42)(H4,40,41,43)/t26-,27-,28+,29-/m0/s1.

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

2-[3-[(2S,5S,8R,14S)-9-amino-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-3,6,12,15-tetraoxo-1,4,7,10,13-pentazacyclopentadec-9-en-2-yl]propyl]guanidine has a molecular weight of 728.86 g/mol, XLogP of -1.25, 12 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2S,5S,8R,14S)-9-amino-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-3,6,12,15-tetraoxo-1,4,7,10,13-pentazacyclopentadec-9-en-2-yl]propyl]guanidine is sourced from PubChem (CID 53344612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).