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

C37H48N10O5 — CID 71450913

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

2-[3-[(3S,6R,12R,13Z,15S)-15-[3-(diaminomethylideneamino)propyl]-6-[(4-hydroxyphenyl)methyl]-12-(naphthalen-2-ylmethyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclopentadec-13-en-3-yl]propyl]guanidine (PubChem CID 71450913) has the molecular formula C37H48N10O5 and a molecular weight of 712.86 g/mol. Its IUPAC name is 2-[3-[(3S,6R,12R,13Z,15S)-15-[3-(diaminomethylideneamino)propyl]-6-[(4-hydroxyphenyl)methyl]-12-(naphthalen-2-ylmethyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclopentadec-13-en-3-yl]propyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-[(3S,6R,12R,13Z,15S)-15-[3-(diaminomethylideneamino)propyl]-6-[(4-hydroxyphenyl)methyl]-12-(naphthalen-2-ylmethyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclopentadec-13-en-3-yl]propyl]guanidine
• PubChem CID: 71450913
• Molecular Formula: C37H48N10O5
• Molecular Weight: 712.86 g/mol
• Exact Mass: 712.38
• IUPAC Name: 2-[3-[(3S,6R,12R,13Z,15S)-15-[3-(diaminomethylideneamino)propyl]-6-[(4-hydroxyphenyl)methyl]-12-(naphthalen-2-ylmethyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclopentadec-13-en-3-yl]propyl]guanidine
• SMILES: NC(N)=NCCC[C@H]1/C=C\[C@@H](Cc2ccc3ccccc3c2)C(=O)NCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1
• InChI: InChI=1S/C37H48N10O5/c38-36(39)42-17-3-7-28-14-13-27(20-24-9-12-25-5-1-2-6-26(25)19-24)33(50)44-22-32(49)46-31(21-23-10-15-29(48)16-11-23)35(52)47-30(34(51)45-28)8-4-18-43-37(40)41/h1-2,5-6,9-16,19,27-28,30-31,48H,3-4,7-8,17-18,20-22H2,(H,44,50)(H,45,51)(H,46,49)(H,47,52)(H4,38,39,42)(H4,40,41,43)/b14-13-/t27-,28-,30-,31+/m0/s1
• InChIKey: QXRJXEXMBUYASJ-SLZVWDLOSA-N
• XLogP: 0.19
• TPSA: 265.43 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.86
LogP ≤ 5	0.19
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	7

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3S,6R,12R,13Z,15S)-15-[3-(diaminomethylideneamino)propyl]-6-[(4-hydroxyphenyl)methyl]-12-(naphthalen-2-ylmethyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclopentadec-13-en-3-yl]propyl]guanidine?

The IUPAC name of 2-[3-[(3S,6R,12R,13Z,15S)-15-[3-(diaminomethylideneamino)propyl]-6-[(4-hydroxyphenyl)methyl]-12-(naphthalen-2-ylmethyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclopentadec-13-en-3-yl]propyl]guanidine (CID 71450913) is 2-[3-[(3S,6R,12R,13Z,15S)-15-[3-(diaminomethylideneamino)propyl]-6-[(4-hydroxyphenyl)methyl]-12-(naphthalen-2-ylmethyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclopentadec-13-en-3-yl]propyl]guanidine.

What is the SMILES notation for 2-[3-[(3S,6R,12R,13Z,15S)-15-[3-(diaminomethylideneamino)propyl]-6-[(4-hydroxyphenyl)methyl]-12-(naphthalen-2-ylmethyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclopentadec-13-en-3-yl]propyl]guanidine?

The canonical SMILES for 2-[3-[(3S,6R,12R,13Z,15S)-15-[3-(diaminomethylideneamino)propyl]-6-[(4-hydroxyphenyl)methyl]-12-(naphthalen-2-ylmethyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclopentadec-13-en-3-yl]propyl]guanidine is NC(N)=NCCC[C@H]1/C=C\[C@@H](Cc2ccc3ccccc3c2)C(=O)NCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1.

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

The InChIKey is QXRJXEXMBUYASJ-SLZVWDLOSA-N. The full InChI is InChI=1S/C37H48N10O5/c38-36(39)42-17-3-7-28-14-13-27(20-24-9-12-25-5-1-2-6-26(25)19-24)33(50)44-22-32(49)46-31(21-23-10-15-29(48)16-11-23)35(52)47-30(34(51)45-28)8-4-18-43-37(40)41/h1-2,5-6,9-16,19,27-28,30-31,48H,3-4,7-8,17-18,20-22H2,(H,44,50)(H,45,51)(H,46,49)(H,47,52)(H4,38,39,42)(H4,40,41,43)/b14-13-/t27-,28-,30-,31+/m0/s1.

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

2-[3-[(3S,6R,12R,13Z,15S)-15-[3-(diaminomethylideneamino)propyl]-6-[(4-hydroxyphenyl)methyl]-12-(naphthalen-2-ylmethyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclopentadec-13-en-3-yl]propyl]guanidine has a molecular weight of 712.86 g/mol, XLogP of 0.19, 12 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(3S,6R,12R,13Z,15S)-15-[3-(diaminomethylideneamino)propyl]-6-[(4-hydroxyphenyl)methyl]-12-(naphthalen-2-ylmethyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclopentadec-13-en-3-yl]propyl]guanidine is sourced from PubChem (CID 71450913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).