2-[3-[(2S,5S,8S,11S,14R,17S)-11-[(4-hydroxyphenyl)methyl]-5,8,14-tris(1H-indol-3-ylmethyl)-7-methyl-17-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]guanidine

C55H64N12O7 — CID 131715106

About 2-[3-[(2S,5S,8S,11S,14R,17S)-11-[(4-hydroxyphenyl)methyl]-5,8,14-tris(1H-indol-3-ylmethyl)-7-methyl-17-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]guanidine

2-[3-[(2S,5S,8S,11S,14R,17S)-11-[(4-hydroxyphenyl)methyl]-5,8,14-tris(1H-indol-3-ylmethyl)-7-methyl-17-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]guanidine (PubChem CID 131715106) has the molecular formula C55H64N12O7 and a molecular weight of 1005.19 g/mol. Its IUPAC name is 2-[3-[(2S,5S,8S,11S,14R,17S)-11-[(4-hydroxyphenyl)methyl]-5,8,14-tris(1H-indol-3-ylmethyl)-7-methyl-17-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-[(2S,5S,8S,11S,14R,17S)-11-[(4-hydroxyphenyl)methyl]-5,8,14-tris(1H-indol-3-ylmethyl)-7-methyl-17-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]guanidine
• PubChem CID: 131715106
• Molecular Formula: C55H64N12O7
• Molecular Weight: 1005.19 g/mol
• Exact Mass: 1004.50
• IUPAC Name: 2-[3-[(2S,5S,8S,11S,14R,17S)-11-[(4-hydroxyphenyl)methyl]-5,8,14-tris(1H-indol-3-ylmethyl)-7-methyl-17-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]guanidine
• SMILES: CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC1=O
• InChI: InChI=1S/C55H64N12O7/c1-31(2)23-44-50(70)62-43(17-10-22-58-55(56)57)49(69)66-47(26-34-29-60-41-15-8-5-12-38(34)41)54(74)67(3)48(27-35-30-61-42-16-9-6-13-39(35)42)53(73)65-45(24-32-18-20-36(68)21-19-32)51(71)64-46(52(72)63-44)25-33-28-59-40-14-7-4-11-37(33)40/h4-9,11-16,18-21,28-31,43-48,59-61,68H,10,17,22-27H2,1-3H3,(H,62,70)(H,63,72)(H,64,71)(H,65,73)(H,66,69)(H4,56,57,58)/t43-,44-,45-,46+,47-,48-/m0/s1
• InChIKey: OXXKWGIPCPVWCM-JTPIDVRLSA-N
• XLogP: 3.47
• TPSA: 297.81 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1005.19
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	8

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,11S,14R,17S)-11-[(4-hydroxyphenyl)methyl]-5,8,14-tris(1H-indol-3-ylmethyl)-7-methyl-17-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]guanidine?

The IUPAC name of 2-[3-[(2S,5S,8S,11S,14R,17S)-11-[(4-hydroxyphenyl)methyl]-5,8,14-tris(1H-indol-3-ylmethyl)-7-methyl-17-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]guanidine (CID 131715106) is 2-[3-[(2S,5S,8S,11S,14R,17S)-11-[(4-hydroxyphenyl)methyl]-5,8,14-tris(1H-indol-3-ylmethyl)-7-methyl-17-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]guanidine.

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

The canonical SMILES for 2-[3-[(2S,5S,8S,11S,14R,17S)-11-[(4-hydroxyphenyl)methyl]-5,8,14-tris(1H-indol-3-ylmethyl)-7-methyl-17-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]guanidine is CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC1=O.

What is the InChIKey of 2-[3-[(2S,5S,8S,11S,14R,17S)-11-[(4-hydroxyphenyl)methyl]-5,8,14-tris(1H-indol-3-ylmethyl)-7-methyl-17-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]guanidine?

The InChIKey is OXXKWGIPCPVWCM-JTPIDVRLSA-N. The full InChI is InChI=1S/C55H64N12O7/c1-31(2)23-44-50(70)62-43(17-10-22-58-55(56)57)49(69)66-47(26-34-29-60-41-15-8-5-12-38(34)41)54(74)67(3)48(27-35-30-61-42-16-9-6-13-39(35)42)53(73)65-45(24-32-18-20-36(68)21-19-32)51(71)64-46(52(72)63-44)25-33-28-59-40-14-7-4-11-37(33)40/h4-9,11-16,18-21,28-31,43-48,59-61,68H,10,17,22-27H2,1-3H3,(H,62,70)(H,63,72)(H,64,71)(H,65,73)(H,66,69)(H4,56,57,58)/t43-,44-,45-,46+,47-,48-/m0/s1.

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

2-[3-[(2S,5S,8S,11S,14R,17S)-11-[(4-hydroxyphenyl)methyl]-5,8,14-tris(1H-indol-3-ylmethyl)-7-methyl-17-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]guanidine has a molecular weight of 1005.19 g/mol, XLogP of 3.47, 14 rotatable bonds, 11 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2S,5S,8S,11S,14R,17S)-11-[(4-hydroxyphenyl)methyl]-5,8,14-tris(1H-indol-3-ylmethyl)-7-methyl-17-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]guanidine is sourced from PubChem (CID 131715106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).