2-[(5R,8R,15S,18S)-15-(4-aminobutyl)-5-(cyclohexylmethyl)-18-(naphthalen-2-ylmethyl)-4,7,14,17,20-pentaoxo-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine

C44H61N9O5 — CID 167311786

About 2-[(5R,8R,15S,18S)-15-(4-aminobutyl)-5-(cyclohexylmethyl)-18-(naphthalen-2-ylmethyl)-4,7,14,17,20-pentaoxo-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine

2-[(5R,8R,15S,18S)-15-(4-aminobutyl)-5-(cyclohexylmethyl)-18-(naphthalen-2-ylmethyl)-4,7,14,17,20-pentaoxo-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine (PubChem CID 167311786) has the molecular formula C44H61N9O5 and a molecular weight of 796.03 g/mol. Its IUPAC name is 2-[(5R,8R,15S,18S)-15-(4-aminobutyl)-5-(cyclohexylmethyl)-18-(naphthalen-2-ylmethyl)-4,7,14,17,20-pentaoxo-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine.

Molecular Properties

• Compound Name: 2-[(5R,8R,15S,18S)-15-(4-aminobutyl)-5-(cyclohexylmethyl)-18-(naphthalen-2-ylmethyl)-4,7,14,17,20-pentaoxo-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine
• PubChem CID: 167311786
• Molecular Formula: C44H61N9O5
• Molecular Weight: 796.03 g/mol
• Exact Mass: 795.48
• IUPAC Name: 2-[(5R,8R,15S,18S)-15-(4-aminobutyl)-5-(cyclohexylmethyl)-18-(naphthalen-2-ylmethyl)-4,7,14,17,20-pentaoxo-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine
• SMILES: NCCCC[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)Cc2cccc(c2)CNC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@H](N=C(N)N)CCCCNC1=O
• InChI: InChI=1S/C44H61N9O5/c45-21-8-6-17-35-40(55)48-22-9-7-18-36(53-44(46)47)42(57)52-37(25-29-11-2-1-3-12-29)41(56)49-28-32-14-10-13-30(23-32)27-39(54)50-38(43(58)51-35)26-31-19-20-33-15-4-5-16-34(33)24-31/h4-5,10,13-16,19-20,23-24,29,35-38H,1-3,6-9,11-12,17-18,21-22,25-28,45H2,(H,48,55)(H,49,56)(H,50,54)(H,51,58)(H,52,57)(H4,46,47,53)/t35-,36+,37+,38-/m0/s1
• InChIKey: PWOFAKYENGEQKJ-LQDUMDOSSA-N
• XLogP: 2.74
• TPSA: 235.92 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.03
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	8
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-[(5R,8R,15S,18S)-15-(4-aminobutyl)-5-(cyclohexylmethyl)-18-(naphthalen-2-ylmethyl)-4,7,14,17,20-pentaoxo-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine?

The IUPAC name of 2-[(5R,8R,15S,18S)-15-(4-aminobutyl)-5-(cyclohexylmethyl)-18-(naphthalen-2-ylmethyl)-4,7,14,17,20-pentaoxo-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine (CID 167311786) is 2-[(5R,8R,15S,18S)-15-(4-aminobutyl)-5-(cyclohexylmethyl)-18-(naphthalen-2-ylmethyl)-4,7,14,17,20-pentaoxo-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine.

What is the SMILES notation for 2-[(5R,8R,15S,18S)-15-(4-aminobutyl)-5-(cyclohexylmethyl)-18-(naphthalen-2-ylmethyl)-4,7,14,17,20-pentaoxo-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine?

The canonical SMILES for 2-[(5R,8R,15S,18S)-15-(4-aminobutyl)-5-(cyclohexylmethyl)-18-(naphthalen-2-ylmethyl)-4,7,14,17,20-pentaoxo-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine is NCCCC[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)Cc2cccc(c2)CNC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@H](N=C(N)N)CCCCNC1=O.

What is the InChIKey of 2-[(5R,8R,15S,18S)-15-(4-aminobutyl)-5-(cyclohexylmethyl)-18-(naphthalen-2-ylmethyl)-4,7,14,17,20-pentaoxo-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine?

The InChIKey is PWOFAKYENGEQKJ-LQDUMDOSSA-N. The full InChI is InChI=1S/C44H61N9O5/c45-21-8-6-17-35-40(55)48-22-9-7-18-36(53-44(46)47)42(57)52-37(25-29-11-2-1-3-12-29)41(56)49-28-32-14-10-13-30(23-32)27-39(54)50-38(43(58)51-35)26-31-19-20-33-15-4-5-16-34(33)24-31/h4-5,10,13-16,19-20,23-24,29,35-38H,1-3,6-9,11-12,17-18,21-22,25-28,45H2,(H,48,55)(H,49,56)(H,50,54)(H,51,58)(H,52,57)(H4,46,47,53)/t35-,36+,37+,38-/m0/s1.

What are the key properties of 2-[(5R,8R,15S,18S)-15-(4-aminobutyl)-5-(cyclohexylmethyl)-18-(naphthalen-2-ylmethyl)-4,7,14,17,20-pentaoxo-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine?

2-[(5R,8R,15S,18S)-15-(4-aminobutyl)-5-(cyclohexylmethyl)-18-(naphthalen-2-ylmethyl)-4,7,14,17,20-pentaoxo-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine has a molecular weight of 796.03 g/mol, XLogP of 2.74, 9 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5R,8R,15S,18S)-15-(4-aminobutyl)-5-(cyclohexylmethyl)-18-(naphthalen-2-ylmethyl)-4,7,14,17,20-pentaoxo-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine is sourced from PubChem (CID 167311786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).