2-[3-[(3R,5S,9S,12S,15R,18S,21S)-5-amino-12,18-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-15-(pyridin-3-ylmethyl)-1,7,10,13,16,19-hexazatetracyclo[19.8.0.03,7.023,28]nonacosa-23,25,27-trien-9-yl]propyl]guanidine

C51H57N13O6 — CID 53356450

About 2-[3-[(3R,5S,9S,12S,15R,18S,21S)-5-amino-12,18-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-15-(pyridin-3-ylmethyl)-1,7,10,13,16,19-hexazatetracyclo[19.8.0.03,7.023,28]nonacosa-23,25,27-trien-9-yl]propyl]guanidine

2-[3-[(3R,5S,9S,12S,15R,18S,21S)-5-amino-12,18-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-15-(pyridin-3-ylmethyl)-1,7,10,13,16,19-hexazatetracyclo[19.8.0.03,7.023,28]nonacosa-23,25,27-trien-9-yl]propyl]guanidine (PubChem CID 53356450) has the molecular formula C51H57N13O6 and a molecular weight of 948.10 g/mol. Its IUPAC name is 2-[3-[(3R,5S,9S,12S,15R,18S,21S)-5-amino-12,18-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-15-(pyridin-3-ylmethyl)-1,7,10,13,16,19-hexazatetracyclo[19.8.0.03,7.023,28]nonacosa-23,25,27-trien-9-yl]propyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-[(3R,5S,9S,12S,15R,18S,21S)-5-amino-12,18-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-15-(pyridin-3-ylmethyl)-1,7,10,13,16,19-hexazatetracyclo[19.8.0.03,7.023,28]nonacosa-23,25,27-trien-9-yl]propyl]guanidine
• PubChem CID: 53356450
• Molecular Formula: C51H57N13O6
• Molecular Weight: 948.10 g/mol
• Exact Mass: 947.46
• IUPAC Name: 2-[3-[(3R,5S,9S,12S,15R,18S,21S)-5-amino-12,18-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-15-(pyridin-3-ylmethyl)-1,7,10,13,16,19-hexazatetracyclo[19.8.0.03,7.023,28]nonacosa-23,25,27-trien-9-yl]propyl]guanidine
• SMILES: NC(N)=NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@H]2C[C@H](N)CN2C1=O
• InChI: InChI=1S/C51H57N13O6/c52-34-23-44-50(70)63-27-31-11-2-1-10-30(31)22-43(63)48(68)62-42(21-33-26-58-38-15-6-4-13-36(33)38)47(67)60-40(19-29-9-7-17-55-24-29)45(65)61-41(20-32-25-57-37-14-5-3-12-35(32)37)46(66)59-39(49(69)64(44)28-34)16-8-18-56-51(53)54/h1-7,9-15,17,24-26,34,39-44,57-58H,8,16,18-23,27-28,52H2,(H,59,66)(H,60,67)(H,61,65)(H,62,68)(H4,53,54,56)/t34-,39-,40+,41-,42-,43-,44+/m0/s1
• InChIKey: NGQAJLVVPDBRJI-IVGXTIORSA-N
• XLogP: 0.96
• TPSA: 291.91 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	948.10
LogP ≤ 5	0.96
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-[(3R,5S,9S,12S,15R,18S,21S)-5-amino-12,18-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-15-(pyridin-3-ylmethyl)-1,7,10,13,16,19-hexazatetracyclo[19.8.0.03,7.023,28]nonacosa-23,25,27-trien-9-yl]propyl]guanidine?

The IUPAC name of 2-[3-[(3R,5S,9S,12S,15R,18S,21S)-5-amino-12,18-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-15-(pyridin-3-ylmethyl)-1,7,10,13,16,19-hexazatetracyclo[19.8.0.03,7.023,28]nonacosa-23,25,27-trien-9-yl]propyl]guanidine (CID 53356450) is 2-[3-[(3R,5S,9S,12S,15R,18S,21S)-5-amino-12,18-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-15-(pyridin-3-ylmethyl)-1,7,10,13,16,19-hexazatetracyclo[19.8.0.03,7.023,28]nonacosa-23,25,27-trien-9-yl]propyl]guanidine.

What is the SMILES notation for 2-[3-[(3R,5S,9S,12S,15R,18S,21S)-5-amino-12,18-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-15-(pyridin-3-ylmethyl)-1,7,10,13,16,19-hexazatetracyclo[19.8.0.03,7.023,28]nonacosa-23,25,27-trien-9-yl]propyl]guanidine?

The canonical SMILES for 2-[3-[(3R,5S,9S,12S,15R,18S,21S)-5-amino-12,18-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-15-(pyridin-3-ylmethyl)-1,7,10,13,16,19-hexazatetracyclo[19.8.0.03,7.023,28]nonacosa-23,25,27-trien-9-yl]propyl]guanidine is NC(N)=NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@H]2C[C@H](N)CN2C1=O.

What is the InChIKey of 2-[3-[(3R,5S,9S,12S,15R,18S,21S)-5-amino-12,18-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-15-(pyridin-3-ylmethyl)-1,7,10,13,16,19-hexazatetracyclo[19.8.0.03,7.023,28]nonacosa-23,25,27-trien-9-yl]propyl]guanidine?

The InChIKey is NGQAJLVVPDBRJI-IVGXTIORSA-N. The full InChI is InChI=1S/C51H57N13O6/c52-34-23-44-50(70)63-27-31-11-2-1-10-30(31)22-43(63)48(68)62-42(21-33-26-58-38-15-6-4-13-36(33)38)47(67)60-40(19-29-9-7-17-55-24-29)45(65)61-41(20-32-25-57-37-14-5-3-12-35(32)37)46(66)59-39(49(69)64(44)28-34)16-8-18-56-51(53)54/h1-7,9-15,17,24-26,34,39-44,57-58H,8,16,18-23,27-28,52H2,(H,59,66)(H,60,67)(H,61,65)(H,62,68)(H4,53,54,56)/t34-,39-,40+,41-,42-,43-,44+/m0/s1.

What are the key properties of 2-[3-[(3R,5S,9S,12S,15R,18S,21S)-5-amino-12,18-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-15-(pyridin-3-ylmethyl)-1,7,10,13,16,19-hexazatetracyclo[19.8.0.03,7.023,28]nonacosa-23,25,27-trien-9-yl]propyl]guanidine?

2-[3-[(3R,5S,9S,12S,15R,18S,21S)-5-amino-12,18-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-15-(pyridin-3-ylmethyl)-1,7,10,13,16,19-hexazatetracyclo[19.8.0.03,7.023,28]nonacosa-23,25,27-trien-9-yl]propyl]guanidine has a molecular weight of 948.10 g/mol, XLogP of 0.96, 10 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(3R,5S,9S,12S,15R,18S,21S)-5-amino-12,18-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-15-(pyridin-3-ylmethyl)-1,7,10,13,16,19-hexazatetracyclo[19.8.0.03,7.023,28]nonacosa-23,25,27-trien-9-yl]propyl]guanidine is sourced from PubChem (CID 53356450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).