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

C54H78N12O8 — CID 23573660

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

26-benzyl-3-cyclohexyl-23-[3-(diaminomethylideneamino)propyl]-20-(1H-indol-3-ylmethyl)-8,11,19,22,25,28-hexaoxo-9-(pentanoylamino)-7,12,18,21,24,27-hexazaspiro[5.22]octacosane-17-carboxamide (PubChem CID 23573660) has the molecular formula C54H78N12O8 and a molecular weight of 1023.29 g/mol. Its IUPAC name is 26-benzyl-3-cyclohexyl-23-[3-(diaminomethylideneamino)propyl]-20-(1H-indol-3-ylmethyl)-8,11,19,22,25,28-hexaoxo-9-(pentanoylamino)-7,12,18,21,24,27-hexazaspiro[5.22]octacosane-17-carboxamide.

Molecular Properties

• Compound Name: 26-benzyl-3-cyclohexyl-23-[3-(diaminomethylideneamino)propyl]-20-(1H-indol-3-ylmethyl)-8,11,19,22,25,28-hexaoxo-9-(pentanoylamino)-7,12,18,21,24,27-hexazaspiro[5.22]octacosane-17-carboxamide
• PubChem CID: 23573660
• Molecular Formula: C54H78N12O8
• Molecular Weight: 1023.29 g/mol
• Exact Mass: 1022.61
• IUPAC Name: 26-benzyl-3-cyclohexyl-23-[3-(diaminomethylideneamino)propyl]-20-(1H-indol-3-ylmethyl)-8,11,19,22,25,28-hexaoxo-9-(pentanoylamino)-7,12,18,21,24,27-hexazaspiro[5.22]octacosane-17-carboxamide
• SMILES: CCCCC(=O)NC1CC(=O)NCCCCC(C(N)=O)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCCN=C(N)N)NC(=O)C(Cc2ccccc2)NC(=O)C2(CCC(C3CCCCC3)CC2)NC1=O
• InChI: InChI=1S/C54H78N12O8/c1-2-3-23-45(67)61-44-32-46(68)58-28-13-12-21-40(47(55)69)62-50(72)43(31-37-33-60-39-20-11-10-19-38(37)39)64-48(70)41(22-14-29-59-53(56)57)63-49(71)42(30-34-15-6-4-7-16-34)65-52(74)54(66-51(44)73)26-24-36(25-27-54)35-17-8-5-9-18-35/h4,6-7,10-11,15-16,19-20,33,35-36,40-44,60H,2-3,5,8-9,12-14,17-18,21-32H2,1H3,(H2,55,69)(H,58,68)(H,61,67)(H,62,72)(H,63,71)(H,64,70)(H,65,74)(H,66,73)(H4,56,57,59)
• InChIKey: DKFDFMIXNZNVCB-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 326.98 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1023.29
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	11
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 26-benzyl-3-cyclohexyl-23-[3-(diaminomethylideneamino)propyl]-20-(1H-indol-3-ylmethyl)-8,11,19,22,25,28-hexaoxo-9-(pentanoylamino)-7,12,18,21,24,27-hexazaspiro[5.22]octacosane-17-carboxamide?

The IUPAC name of 26-benzyl-3-cyclohexyl-23-[3-(diaminomethylideneamino)propyl]-20-(1H-indol-3-ylmethyl)-8,11,19,22,25,28-hexaoxo-9-(pentanoylamino)-7,12,18,21,24,27-hexazaspiro[5.22]octacosane-17-carboxamide (CID 23573660) is 26-benzyl-3-cyclohexyl-23-[3-(diaminomethylideneamino)propyl]-20-(1H-indol-3-ylmethyl)-8,11,19,22,25,28-hexaoxo-9-(pentanoylamino)-7,12,18,21,24,27-hexazaspiro[5.22]octacosane-17-carboxamide.

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

The canonical SMILES for 26-benzyl-3-cyclohexyl-23-[3-(diaminomethylideneamino)propyl]-20-(1H-indol-3-ylmethyl)-8,11,19,22,25,28-hexaoxo-9-(pentanoylamino)-7,12,18,21,24,27-hexazaspiro[5.22]octacosane-17-carboxamide is CCCCC(=O)NC1CC(=O)NCCCCC(C(N)=O)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCCN=C(N)N)NC(=O)C(Cc2ccccc2)NC(=O)C2(CCC(C3CCCCC3)CC2)NC1=O.

What is the InChIKey of 26-benzyl-3-cyclohexyl-23-[3-(diaminomethylideneamino)propyl]-20-(1H-indol-3-ylmethyl)-8,11,19,22,25,28-hexaoxo-9-(pentanoylamino)-7,12,18,21,24,27-hexazaspiro[5.22]octacosane-17-carboxamide?

The InChIKey is DKFDFMIXNZNVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H78N12O8/c1-2-3-23-45(67)61-44-32-46(68)58-28-13-12-21-40(47(55)69)62-50(72)43(31-37-33-60-39-20-11-10-19-38(37)39)64-48(70)41(22-14-29-59-53(56)57)63-49(71)42(30-34-15-6-4-7-16-34)65-52(74)54(66-51(44)73)26-24-36(25-27-54)35-17-8-5-9-18-35/h4,6-7,10-11,15-16,19-20,33,35-36,40-44,60H,2-3,5,8-9,12-14,17-18,21-32H2,1H3,(H2,55,69)(H,58,68)(H,61,67)(H,62,72)(H,63,71)(H,64,70)(H,65,74)(H,66,73)(H4,56,57,59).

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

26-benzyl-3-cyclohexyl-23-[3-(diaminomethylideneamino)propyl]-20-(1H-indol-3-ylmethyl)-8,11,19,22,25,28-hexaoxo-9-(pentanoylamino)-7,12,18,21,24,27-hexazaspiro[5.22]octacosane-17-carboxamide has a molecular weight of 1023.29 g/mol, XLogP of 2.42, 14 rotatable bonds, 11 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 26-benzyl-3-cyclohexyl-23-[3-(diaminomethylideneamino)propyl]-20-(1H-indol-3-ylmethyl)-8,11,19,22,25,28-hexaoxo-9-(pentanoylamino)-7,12,18,21,24,27-hexazaspiro[5.22]octacosane-17-carboxamide is sourced from PubChem (CID 23573660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).