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

C36H47N11O6 — CID 10887101

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

2-[3-[(2S,5S,8R,11S)-5-[3-(diaminomethylideneamino)propyl]-11-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine (PubChem CID 10887101) has the molecular formula C36H47N11O6 and a molecular weight of 729.84 g/mol. Its IUPAC name is 2-[3-[(2S,5S,8R,11S)-5-[3-(diaminomethylideneamino)propyl]-11-[(4-hydroxyphenyl)methyl]-8-(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,8R,11S)-5-[3-(diaminomethylideneamino)propyl]-11-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
• PubChem CID: 10887101
• Molecular Formula: C36H47N11O6
• Molecular Weight: 729.84 g/mol
• Exact Mass: 729.37
• IUPAC Name: 2-[3-[(2S,5S,8R,11S)-5-[3-(diaminomethylideneamino)propyl]-11-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
• SMILES: NC(N)=NCCC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC1=O
• InChI: InChI=1S/C36H47N11O6/c37-35(38)41-15-3-7-26-32(51)45-27(8-4-16-42-36(39)40)33(52)47-29(19-22-9-12-23-5-1-2-6-24(23)17-22)34(53)46-28(31(50)43-20-30(49)44-26)18-21-10-13-25(48)14-11-21/h1-2,5-6,9-14,17,26-29,48H,3-4,7-8,15-16,18-20H2,(H,43,50)(H,44,49)(H,45,51)(H,46,53)(H,47,52)(H4,37,38,41)(H4,39,40,42)/t26-,27-,28-,29+/m0/s1
• InChIKey: PMLYSXPYLROWSL-XFTNXAEASA-N
• XLogP: -1.49
• TPSA: 294.53 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.84
LogP ≤ 5	-1.49
H-Bond Donors ≤ 5	10
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,8R,11S)-5-[3-(diaminomethylideneamino)propyl]-11-[(4-hydroxyphenyl)methyl]-8-(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,8R,11S)-5-[3-(diaminomethylideneamino)propyl]-11-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine (CID 10887101) is 2-[3-[(2S,5S,8R,11S)-5-[3-(diaminomethylideneamino)propyl]-11-[(4-hydroxyphenyl)methyl]-8-(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,8R,11S)-5-[3-(diaminomethylideneamino)propyl]-11-[(4-hydroxyphenyl)methyl]-8-(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,8R,11S)-5-[3-(diaminomethylideneamino)propyl]-11-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine is NC(N)=NCCC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC1=O.

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

The InChIKey is PMLYSXPYLROWSL-XFTNXAEASA-N. The full InChI is InChI=1S/C36H47N11O6/c37-35(38)41-15-3-7-26-32(51)45-27(8-4-16-42-36(39)40)33(52)47-29(19-22-9-12-23-5-1-2-6-24(23)17-22)34(53)46-28(31(50)43-20-30(49)44-26)18-21-10-13-25(48)14-11-21/h1-2,5-6,9-14,17,26-29,48H,3-4,7-8,15-16,18-20H2,(H,43,50)(H,44,49)(H,45,51)(H,46,53)(H,47,52)(H4,37,38,41)(H4,39,40,42)/t26-,27-,28-,29+/m0/s1.

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

2-[3-[(2S,5S,8R,11S)-5-[3-(diaminomethylideneamino)propyl]-11-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine has a molecular weight of 729.84 g/mol, XLogP of -1.49, 12 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2S,5S,8R,11S)-5-[3-(diaminomethylideneamino)propyl]-11-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine is sourced from PubChem (CID 10887101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).