(17S,20S,23S,26R)-26-benzyl-23-[3-(diaminomethylideneamino)propyl]-20-(1H-indol-3-ylmethyl)-8,11,19,22,25,28-hexaoxo-3-phenyl-7,12,18,21,24,27-hexazaspiro[5.22]octacos-9-ene-17-carboxamide

C49H61N11O7 — CID 91052535

About (17S,20S,23S,26R)-26-benzyl-23-[3-(diaminomethylideneamino)propyl]-20-(1H-indol-3-ylmethyl)-8,11,19,22,25,28-hexaoxo-3-phenyl-7,12,18,21,24,27-hexazaspiro[5.22]octacos-9-ene-17-carboxamide

(17S,20S,23S,26R)-26-benzyl-23-[3-(diaminomethylideneamino)propyl]-20-(1H-indol-3-ylmethyl)-8,11,19,22,25,28-hexaoxo-3-phenyl-7,12,18,21,24,27-hexazaspiro[5.22]octacos-9-ene-17-carboxamide (PubChem CID 91052535) has the molecular formula C49H61N11O7 and a molecular weight of 916.10 g/mol. Its IUPAC name is (17S,20S,23S,26R)-26-benzyl-23-[3-(diaminomethylideneamino)propyl]-20-(1H-indol-3-ylmethyl)-8,11,19,22,25,28-hexaoxo-3-phenyl-7,12,18,21,24,27-hexazaspiro[5.22]octacos-9-ene-17-carboxamide.

Molecular Properties

• Compound Name: (17S,20S,23S,26R)-26-benzyl-23-[3-(diaminomethylideneamino)propyl]-20-(1H-indol-3-ylmethyl)-8,11,19,22,25,28-hexaoxo-3-phenyl-7,12,18,21,24,27-hexazaspiro[5.22]octacos-9-ene-17-carboxamide
• PubChem CID: 91052535
• Molecular Formula: C49H61N11O7
• Molecular Weight: 916.10 g/mol
• Exact Mass: 915.48
• IUPAC Name: (17S,20S,23S,26R)-26-benzyl-23-[3-(diaminomethylideneamino)propyl]-20-(1H-indol-3-ylmethyl)-8,11,19,22,25,28-hexaoxo-3-phenyl-7,12,18,21,24,27-hexazaspiro[5.22]octacos-9-ene-17-carboxamide
• SMILES: NC(=O)[C@@H]1CCCCNC(=O)C=CC(=O)NC2(CCC(c3ccccc3)CC2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1
• InChI: InChI=1S/C49H61N11O7/c50-43(63)37-18-9-10-26-53-41(61)20-21-42(62)60-49(24-22-33(23-25-49)32-14-5-2-6-15-32)47(67)59-39(28-31-12-3-1-4-13-31)45(65)57-38(19-11-27-54-48(51)52)44(64)58-40(46(66)56-37)29-34-30-55-36-17-8-7-16-35(34)36/h1-8,12-17,20-21,30,33,37-40,55H,9-11,18-19,22-29H2,(H2,50,63)(H,53,61)(H,56,66)(H,57,65)(H,58,64)(H,59,67)(H,60,62)(H4,51,52,54)/t33?,37-,38-,39+,40-,49?/m0/s1
• InChIKey: GJEYERMBEAUFNH-YFKZGTRSSA-N
• XLogP: 1.50
• TPSA: 297.88 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	916.10
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	10
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 (17S,20S,23S,26R)-26-benzyl-23-[3-(diaminomethylideneamino)propyl]-20-(1H-indol-3-ylmethyl)-8,11,19,22,25,28-hexaoxo-3-phenyl-7,12,18,21,24,27-hexazaspiro[5.22]octacos-9-ene-17-carboxamide?

The IUPAC name of (17S,20S,23S,26R)-26-benzyl-23-[3-(diaminomethylideneamino)propyl]-20-(1H-indol-3-ylmethyl)-8,11,19,22,25,28-hexaoxo-3-phenyl-7,12,18,21,24,27-hexazaspiro[5.22]octacos-9-ene-17-carboxamide (CID 91052535) is (17S,20S,23S,26R)-26-benzyl-23-[3-(diaminomethylideneamino)propyl]-20-(1H-indol-3-ylmethyl)-8,11,19,22,25,28-hexaoxo-3-phenyl-7,12,18,21,24,27-hexazaspiro[5.22]octacos-9-ene-17-carboxamide.

What is the SMILES notation for (17S,20S,23S,26R)-26-benzyl-23-[3-(diaminomethylideneamino)propyl]-20-(1H-indol-3-ylmethyl)-8,11,19,22,25,28-hexaoxo-3-phenyl-7,12,18,21,24,27-hexazaspiro[5.22]octacos-9-ene-17-carboxamide?

The canonical SMILES for (17S,20S,23S,26R)-26-benzyl-23-[3-(diaminomethylideneamino)propyl]-20-(1H-indol-3-ylmethyl)-8,11,19,22,25,28-hexaoxo-3-phenyl-7,12,18,21,24,27-hexazaspiro[5.22]octacos-9-ene-17-carboxamide is NC(=O)[C@@H]1CCCCNC(=O)C=CC(=O)NC2(CCC(c3ccccc3)CC2)C(=O)N[C@H](Cc2ccccc2)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 (17S,20S,23S,26R)-26-benzyl-23-[3-(diaminomethylideneamino)propyl]-20-(1H-indol-3-ylmethyl)-8,11,19,22,25,28-hexaoxo-3-phenyl-7,12,18,21,24,27-hexazaspiro[5.22]octacos-9-ene-17-carboxamide?

The InChIKey is GJEYERMBEAUFNH-YFKZGTRSSA-N. The full InChI is InChI=1S/C49H61N11O7/c50-43(63)37-18-9-10-26-53-41(61)20-21-42(62)60-49(24-22-33(23-25-49)32-14-5-2-6-15-32)47(67)59-39(28-31-12-3-1-4-13-31)45(65)57-38(19-11-27-54-48(51)52)44(64)58-40(46(66)56-37)29-34-30-55-36-17-8-7-16-35(34)36/h1-8,12-17,20-21,30,33,37-40,55H,9-11,18-19,22-29H2,(H2,50,63)(H,53,61)(H,56,66)(H,57,65)(H,58,64)(H,59,67)(H,60,62)(H4,51,52,54)/t33?,37-,38-,39+,40-,49?/m0/s1.

What are the key properties of (17S,20S,23S,26R)-26-benzyl-23-[3-(diaminomethylideneamino)propyl]-20-(1H-indol-3-ylmethyl)-8,11,19,22,25,28-hexaoxo-3-phenyl-7,12,18,21,24,27-hexazaspiro[5.22]octacos-9-ene-17-carboxamide?

(17S,20S,23S,26R)-26-benzyl-23-[3-(diaminomethylideneamino)propyl]-20-(1H-indol-3-ylmethyl)-8,11,19,22,25,28-hexaoxo-3-phenyl-7,12,18,21,24,27-hexazaspiro[5.22]octacos-9-ene-17-carboxamide has a molecular weight of 916.10 g/mol, XLogP of 1.50, 10 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (17S,20S,23S,26R)-26-benzyl-23-[3-(diaminomethylideneamino)propyl]-20-(1H-indol-3-ylmethyl)-8,11,19,22,25,28-hexaoxo-3-phenyl-7,12,18,21,24,27-hexazaspiro[5.22]octacos-9-ene-17-carboxamide is sourced from PubChem (CID 91052535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).