2-[3-[(6S,9S,12S,15R,18S)-9-[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxyphenyl)methyl]-10-methyl-6-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-12-yl]propyl]guanidine

C42H56N12O7 — CID 122379479

About 2-[3-[(6S,9S,12S,15R,18S)-9-[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxyphenyl)methyl]-10-methyl-6-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-12-yl]propyl]guanidine

2-[3-[(6S,9S,12S,15R,18S)-9-[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxyphenyl)methyl]-10-methyl-6-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-12-yl]propyl]guanidine (PubChem CID 122379479) has the molecular formula C42H56N12O7 and a molecular weight of 840.99 g/mol. Its IUPAC name is 2-[3-[(6S,9S,12S,15R,18S)-9-[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxyphenyl)methyl]-10-methyl-6-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-12-yl]propyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-[(6S,9S,12S,15R,18S)-9-[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxyphenyl)methyl]-10-methyl-6-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-12-yl]propyl]guanidine
• PubChem CID: 122379479
• Molecular Formula: C42H56N12O7
• Molecular Weight: 840.99 g/mol
• Exact Mass: 840.44
• IUPAC Name: 2-[3-[(6S,9S,12S,15R,18S)-9-[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxyphenyl)methyl]-10-methyl-6-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-12-yl]propyl]guanidine
• SMILES: CN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCN=C(N)N
• InChI: InChI=1S/C42H56N12O7/c1-53-33(10-5-19-48-42(45)46)38(59)51-31(23-26-12-15-27-7-2-3-8-28(27)21-26)36(57)49-24-35(56)54-20-6-11-34(54)39(60)52-32(22-25-13-16-29(55)17-14-25)37(58)50-30(40(53)61)9-4-18-47-41(43)44/h2-3,7-8,12-17,21,30-34,55H,4-6,9-11,18-20,22-24H2,1H3,(H,49,57)(H,50,58)(H,51,59)(H,52,60)(H4,43,44,47)(H4,45,46,48)/t30-,31-,32+,33-,34-/m0/s1
• InChIKey: GTKSLHDHCFOPGB-UBLLTGQXSA-N
• XLogP: -1.16
• TPSA: 306.05 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.99
LogP ≤ 5	-1.16
H-Bond Donors ≤ 5	9
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-[(6S,9S,12S,15R,18S)-9-[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxyphenyl)methyl]-10-methyl-6-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-12-yl]propyl]guanidine?

The IUPAC name of 2-[3-[(6S,9S,12S,15R,18S)-9-[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxyphenyl)methyl]-10-methyl-6-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-12-yl]propyl]guanidine (CID 122379479) is 2-[3-[(6S,9S,12S,15R,18S)-9-[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxyphenyl)methyl]-10-methyl-6-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-12-yl]propyl]guanidine.

What is the SMILES notation for 2-[3-[(6S,9S,12S,15R,18S)-9-[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxyphenyl)methyl]-10-methyl-6-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-12-yl]propyl]guanidine?

The canonical SMILES for 2-[3-[(6S,9S,12S,15R,18S)-9-[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxyphenyl)methyl]-10-methyl-6-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-12-yl]propyl]guanidine is CN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCN=C(N)N.

What is the InChIKey of 2-[3-[(6S,9S,12S,15R,18S)-9-[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxyphenyl)methyl]-10-methyl-6-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-12-yl]propyl]guanidine?

The InChIKey is GTKSLHDHCFOPGB-UBLLTGQXSA-N. The full InChI is InChI=1S/C42H56N12O7/c1-53-33(10-5-19-48-42(45)46)38(59)51-31(23-26-12-15-27-7-2-3-8-28(27)21-26)36(57)49-24-35(56)54-20-6-11-34(54)39(60)52-32(22-25-13-16-29(55)17-14-25)37(58)50-30(40(53)61)9-4-18-47-41(43)44/h2-3,7-8,12-17,21,30-34,55H,4-6,9-11,18-20,22-24H2,1H3,(H,49,57)(H,50,58)(H,51,59)(H,52,60)(H4,43,44,47)(H4,45,46,48)/t30-,31-,32+,33-,34-/m0/s1.

What are the key properties of 2-[3-[(6S,9S,12S,15R,18S)-9-[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxyphenyl)methyl]-10-methyl-6-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-12-yl]propyl]guanidine?

2-[3-[(6S,9S,12S,15R,18S)-9-[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxyphenyl)methyl]-10-methyl-6-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-12-yl]propyl]guanidine has a molecular weight of 840.99 g/mol, XLogP of -1.16, 12 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(6S,9S,12S,15R,18S)-9-[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxyphenyl)methyl]-10-methyl-6-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-12-yl]propyl]guanidine is sourced from PubChem (CID 122379479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).