2-[3-[(3S,6R,12R,13Z,15S)-15-[3-(diaminomethylideneamino)propyl]-14-fluoro-6-[(4-hydroxyphenyl)methyl]-12-(naphthalen-2-ylmethyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclopentadec-13-en-3-yl]propyl]guanidine

C37H47FN10O5 — CID 44818870

About 2-[3-[(3S,6R,12R,13Z,15S)-15-[3-(diaminomethylideneamino)propyl]-14-fluoro-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]-14-fluoro-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 44818870) has the molecular formula C37H47FN10O5 and a molecular weight of 730.85 g/mol. Its IUPAC name is 2-[3-[(3S,6R,12R,13Z,15S)-15-[3-(diaminomethylideneamino)propyl]-14-fluoro-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]-14-fluoro-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: 44818870
• Molecular Formula: C37H47FN10O5
• Molecular Weight: 730.85 g/mol
• Exact Mass: 730.37
• IUPAC Name: 2-[3-[(3S,6R,12R,13Z,15S)-15-[3-(diaminomethylideneamino)propyl]-14-fluoro-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]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)/C=C(\F)[C@H](CCCN=C(N)N)NC1=O
• InChI: InChI=1S/C37H47FN10O5/c38-28-20-26(18-23-9-12-24-5-1-2-6-25(24)17-23)33(51)45-21-32(50)46-31(19-22-10-13-27(49)14-11-22)35(53)48-30(8-4-16-44-37(41)42)34(52)47-29(28)7-3-15-43-36(39)40/h1-2,5-6,9-14,17,20,26,29-31,49H,3-4,7-8,15-16,18-19,21H2,(H,45,51)(H,46,50)(H,47,52)(H,48,53)(H4,39,40,43)(H4,41,42,44)/b28-20-/t26-,29+,30+,31-/m1/s1
• InChIKey: VZCBCKMLEJZFMO-GSLNXUMMSA-N
• XLogP: 0.49
• TPSA: 265.43 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.85
LogP ≤ 5	0.49
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'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3S,6R,12R,13Z,15S)-15-[3-(diaminomethylideneamino)propyl]-14-fluoro-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]-14-fluoro-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 44818870) is 2-[3-[(3S,6R,12R,13Z,15S)-15-[3-(diaminomethylideneamino)propyl]-14-fluoro-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]-14-fluoro-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]-14-fluoro-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]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)/C=C(\F)[C@H](CCCN=C(N)N)NC1=O.

What is the InChIKey of 2-[3-[(3S,6R,12R,13Z,15S)-15-[3-(diaminomethylideneamino)propyl]-14-fluoro-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 VZCBCKMLEJZFMO-GSLNXUMMSA-N. The full InChI is InChI=1S/C37H47FN10O5/c38-28-20-26(18-23-9-12-24-5-1-2-6-25(24)17-23)33(51)45-21-32(50)46-31(19-22-10-13-27(49)14-11-22)35(53)48-30(8-4-16-44-37(41)42)34(52)47-29(28)7-3-15-43-36(39)40/h1-2,5-6,9-14,17,20,26,29-31,49H,3-4,7-8,15-16,18-19,21H2,(H,45,51)(H,46,50)(H,47,52)(H,48,53)(H4,39,40,43)(H4,41,42,44)/b28-20-/t26-,29+,30+,31-/m1/s1.

What are the key properties of 2-[3-[(3S,6R,12R,13Z,15S)-15-[3-(diaminomethylideneamino)propyl]-14-fluoro-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]-14-fluoro-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 730.85 g/mol, XLogP of 0.49, 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]-14-fluoro-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 44818870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).