2-[3-[(5R,8S,11S,14S,22S)-14-acetyl-11-(1H-indol-3-ylmethyl)-5-(naphthalen-2-ylmethyl)-3,6,9,12,20,24,25-heptaoxospiro[1,4,7,10,13,19,23-heptazabicyclo[20.2.1]pentacosane-2,1'-cyclopentane]-8-yl]propyl]guanidine

C48H59N11O8 — CID 59409686

About 2-[3-[(5R,8S,11S,14S,22S)-14-acetyl-11-(1H-indol-3-ylmethyl)-5-(naphthalen-2-ylmethyl)-3,6,9,12,20,24,25-heptaoxospiro[1,4,7,10,13,19,23-heptazabicyclo[20.2.1]pentacosane-2,1'-cyclopentane]-8-yl]propyl]guanidine

2-[3-[(5R,8S,11S,14S,22S)-14-acetyl-11-(1H-indol-3-ylmethyl)-5-(naphthalen-2-ylmethyl)-3,6,9,12,20,24,25-heptaoxospiro[1,4,7,10,13,19,23-heptazabicyclo[20.2.1]pentacosane-2,1'-cyclopentane]-8-yl]propyl]guanidine (PubChem CID 59409686) has the molecular formula C48H59N11O8 and a molecular weight of 918.07 g/mol. Its IUPAC name is 2-[3-[(5R,8S,11S,14S,22S)-14-acetyl-11-(1H-indol-3-ylmethyl)-5-(naphthalen-2-ylmethyl)-3,6,9,12,20,24,25-heptaoxospiro[1,4,7,10,13,19,23-heptazabicyclo[20.2.1]pentacosane-2,1'-cyclopentane]-8-yl]propyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-[(5R,8S,11S,14S,22S)-14-acetyl-11-(1H-indol-3-ylmethyl)-5-(naphthalen-2-ylmethyl)-3,6,9,12,20,24,25-heptaoxospiro[1,4,7,10,13,19,23-heptazabicyclo[20.2.1]pentacosane-2,1'-cyclopentane]-8-yl]propyl]guanidine
• PubChem CID: 59409686
• Molecular Formula: C48H59N11O8
• Molecular Weight: 918.07 g/mol
• Exact Mass: 917.45
• IUPAC Name: 2-[3-[(5R,8S,11S,14S,22S)-14-acetyl-11-(1H-indol-3-ylmethyl)-5-(naphthalen-2-ylmethyl)-3,6,9,12,20,24,25-heptaoxospiro[1,4,7,10,13,19,23-heptazabicyclo[20.2.1]pentacosane-2,1'-cyclopentane]-8-yl]propyl]guanidine
• SMILES: CC(=O)[C@@H]1CCCCNC(=O)C[C@@H]2NC(=O)N(C2=O)C2(CCCC2)C(=O)N[C@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1
• InChI: InChI=1S/C48H59N11O8/c1-28(60)34-14-6-9-21-51-40(61)26-39-44(65)59(47(67)58-39)48(19-7-8-20-48)45(66)57-37(24-29-17-18-30-11-2-3-12-31(30)23-29)42(63)55-36(16-10-22-52-46(49)50)41(62)56-38(43(64)54-34)25-32-27-53-35-15-5-4-13-33(32)35/h2-5,11-13,15,17-18,23,27,34,36-39,53H,6-10,14,16,19-22,24-26H2,1H3,(H,51,61)(H,54,64)(H,55,63)(H,56,62)(H,57,66)(H,58,67)(H4,49,50,52)/t34-,36-,37+,38-,39-/m0/s1
• InChIKey: PJPVIACFBNRKCW-VUUIFKLPSA-N
• XLogP: 1.61
• TPSA: 292.17 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	918.07
LogP ≤ 5	1.61
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': 'hydantoin', '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-[(5R,8S,11S,14S,22S)-14-acetyl-11-(1H-indol-3-ylmethyl)-5-(naphthalen-2-ylmethyl)-3,6,9,12,20,24,25-heptaoxospiro[1,4,7,10,13,19,23-heptazabicyclo[20.2.1]pentacosane-2,1'-cyclopentane]-8-yl]propyl]guanidine?

The IUPAC name of 2-[3-[(5R,8S,11S,14S,22S)-14-acetyl-11-(1H-indol-3-ylmethyl)-5-(naphthalen-2-ylmethyl)-3,6,9,12,20,24,25-heptaoxospiro[1,4,7,10,13,19,23-heptazabicyclo[20.2.1]pentacosane-2,1'-cyclopentane]-8-yl]propyl]guanidine (CID 59409686) is 2-[3-[(5R,8S,11S,14S,22S)-14-acetyl-11-(1H-indol-3-ylmethyl)-5-(naphthalen-2-ylmethyl)-3,6,9,12,20,24,25-heptaoxospiro[1,4,7,10,13,19,23-heptazabicyclo[20.2.1]pentacosane-2,1'-cyclopentane]-8-yl]propyl]guanidine.

What is the SMILES notation for 2-[3-[(5R,8S,11S,14S,22S)-14-acetyl-11-(1H-indol-3-ylmethyl)-5-(naphthalen-2-ylmethyl)-3,6,9,12,20,24,25-heptaoxospiro[1,4,7,10,13,19,23-heptazabicyclo[20.2.1]pentacosane-2,1'-cyclopentane]-8-yl]propyl]guanidine?

The canonical SMILES for 2-[3-[(5R,8S,11S,14S,22S)-14-acetyl-11-(1H-indol-3-ylmethyl)-5-(naphthalen-2-ylmethyl)-3,6,9,12,20,24,25-heptaoxospiro[1,4,7,10,13,19,23-heptazabicyclo[20.2.1]pentacosane-2,1'-cyclopentane]-8-yl]propyl]guanidine is CC(=O)[C@@H]1CCCCNC(=O)C[C@@H]2NC(=O)N(C2=O)C2(CCCC2)C(=O)N[C@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1.

What is the InChIKey of 2-[3-[(5R,8S,11S,14S,22S)-14-acetyl-11-(1H-indol-3-ylmethyl)-5-(naphthalen-2-ylmethyl)-3,6,9,12,20,24,25-heptaoxospiro[1,4,7,10,13,19,23-heptazabicyclo[20.2.1]pentacosane-2,1'-cyclopentane]-8-yl]propyl]guanidine?

The InChIKey is PJPVIACFBNRKCW-VUUIFKLPSA-N. The full InChI is InChI=1S/C48H59N11O8/c1-28(60)34-14-6-9-21-51-40(61)26-39-44(65)59(47(67)58-39)48(19-7-8-20-48)45(66)57-37(24-29-17-18-30-11-2-3-12-31(30)23-29)42(63)55-36(16-10-22-52-46(49)50)41(62)56-38(43(64)54-34)25-32-27-53-35-15-5-4-13-33(32)35/h2-5,11-13,15,17-18,23,27,34,36-39,53H,6-10,14,16,19-22,24-26H2,1H3,(H,51,61)(H,54,64)(H,55,63)(H,56,62)(H,57,66)(H,58,67)(H4,49,50,52)/t34-,36-,37+,38-,39-/m0/s1.

What are the key properties of 2-[3-[(5R,8S,11S,14S,22S)-14-acetyl-11-(1H-indol-3-ylmethyl)-5-(naphthalen-2-ylmethyl)-3,6,9,12,20,24,25-heptaoxospiro[1,4,7,10,13,19,23-heptazabicyclo[20.2.1]pentacosane-2,1'-cyclopentane]-8-yl]propyl]guanidine?

2-[3-[(5R,8S,11S,14S,22S)-14-acetyl-11-(1H-indol-3-ylmethyl)-5-(naphthalen-2-ylmethyl)-3,6,9,12,20,24,25-heptaoxospiro[1,4,7,10,13,19,23-heptazabicyclo[20.2.1]pentacosane-2,1'-cyclopentane]-8-yl]propyl]guanidine has a molecular weight of 918.07 g/mol, XLogP of 1.61, 9 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(5R,8S,11S,14S,22S)-14-acetyl-11-(1H-indol-3-ylmethyl)-5-(naphthalen-2-ylmethyl)-3,6,9,12,20,24,25-heptaoxospiro[1,4,7,10,13,19,23-heptazabicyclo[20.2.1]pentacosane-2,1'-cyclopentane]-8-yl]propyl]guanidine is sourced from PubChem (CID 59409686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).