2-[3-[(2S,5S,8S,14R)-8-(cyclohexylmethyl)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine;bis(2,2,2-trifluoroacetic acid)

C36H53F6N11O10 — CID 72736741

About 2-[3-[(2S,5S,8S,14R)-8-(cyclohexylmethyl)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine;bis(2,2,2-trifluoroacetic acid)

2-[3-[(2S,5S,8S,14R)-8-(cyclohexylmethyl)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 72736741) has the molecular formula C36H53F6N11O10 and a molecular weight of 913.87 g/mol. Its IUPAC name is 2-[3-[(2S,5S,8S,14R)-8-(cyclohexylmethyl)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[3-[(2S,5S,8S,14R)-8-(cyclohexylmethyl)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 72736741
• Molecular Formula: C36H53F6N11O10
• Molecular Weight: 913.87 g/mol
• Exact Mass: 913.39
• IUPAC Name: 2-[3-[(2S,5S,8S,14R)-8-(cyclohexylmethyl)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine;bis(2,2,2-trifluoroacetic acid)
• SMILES: NC(N)=NCCC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CC2CCCCC2)NC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C32H51N11O6.2C2HF3O2/c33-31(34)37-14-4-8-22-28(47)41-23(9-5-15-38-32(35)36)29(48)43-24(16-19-6-2-1-3-7-19)27(46)39-18-26(45)40-25(30(49)42-22)17-20-10-12-21(44)13-11-20;2*3-2(4,5)1(6)7/h10-13,19,22-25,44H,1-9,14-18H2,(H,39,46)(H,40,45)(H,41,47)(H,42,49)(H,43,48)(H4,33,34,37)(H4,35,36,38);2*(H,6,7)/t22-,23-,24-,25+;;/m0../s1
• InChIKey: SYXGXGQXISRZJV-QZLMXEEQSA-N
• XLogP: -0.65
• TPSA: 369.13 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.87
LogP ≤ 5	-0.65
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	10

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,8S,14R)-8-(cyclohexylmethyl)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[3-[(2S,5S,8S,14R)-8-(cyclohexylmethyl)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine;bis(2,2,2-trifluoroacetic acid) (CID 72736741) is 2-[3-[(2S,5S,8S,14R)-8-(cyclohexylmethyl)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[3-[(2S,5S,8S,14R)-8-(cyclohexylmethyl)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[3-[(2S,5S,8S,14R)-8-(cyclohexylmethyl)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine;bis(2,2,2-trifluoroacetic acid) is NC(N)=NCCC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CC2CCCCC2)NC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[3-[(2S,5S,8S,14R)-8-(cyclohexylmethyl)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is SYXGXGQXISRZJV-QZLMXEEQSA-N. The full InChI is InChI=1S/C32H51N11O6.2C2HF3O2/c33-31(34)37-14-4-8-22-28(47)41-23(9-5-15-38-32(35)36)29(48)43-24(16-19-6-2-1-3-7-19)27(46)39-18-26(45)40-25(30(49)42-22)17-20-10-12-21(44)13-11-20;2*3-2(4,5)1(6)7/h10-13,19,22-25,44H,1-9,14-18H2,(H,39,46)(H,40,45)(H,41,47)(H,42,49)(H,43,48)(H4,33,34,37)(H4,35,36,38);2*(H,6,7)/t22-,23-,24-,25+;;/m0../s1.

What are the key properties of 2-[3-[(2S,5S,8S,14R)-8-(cyclohexylmethyl)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine;bis(2,2,2-trifluoroacetic acid)?

2-[3-[(2S,5S,8S,14R)-8-(cyclohexylmethyl)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 913.87 g/mol, XLogP of -0.65, 12 rotatable bonds, 12 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2S,5S,8S,14R)-8-(cyclohexylmethyl)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 72736741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).