(9R,12S,15S,18S,26S)-9-benzyl-12-[3-(diaminomethylideneamino)propyl]-15-(1H-indol-3-ylmethyl)-3-(3-methoxyphenyl)-7,10,13,16,24,27-hexaoxo-26-(pentanoylamino)-8,11,14,17,23-pentazaspiro[5.22]octacosane-18-carboxamide

C56H75N11O9 — CID 59917132

About (9R,12S,15S,18S,26S)-9-benzyl-12-[3-(diaminomethylideneamino)propyl]-15-(1H-indol-3-ylmethyl)-3-(3-methoxyphenyl)-7,10,13,16,24,27-hexaoxo-26-(pentanoylamino)-8,11,14,17,23-pentazaspiro[5.22]octacosane-18-carboxamide

(9R,12S,15S,18S,26S)-9-benzyl-12-[3-(diaminomethylideneamino)propyl]-15-(1H-indol-3-ylmethyl)-3-(3-methoxyphenyl)-7,10,13,16,24,27-hexaoxo-26-(pentanoylamino)-8,11,14,17,23-pentazaspiro[5.22]octacosane-18-carboxamide (PubChem CID 59917132) has the molecular formula C56H75N11O9 and a molecular weight of 1046.28 g/mol. Its IUPAC name is (9R,12S,15S,18S,26S)-9-benzyl-12-[3-(diaminomethylideneamino)propyl]-15-(1H-indol-3-ylmethyl)-3-(3-methoxyphenyl)-7,10,13,16,24,27-hexaoxo-26-(pentanoylamino)-8,11,14,17,23-pentazaspiro[5.22]octacosane-18-carboxamide.

Molecular Properties

• Compound Name: (9R,12S,15S,18S,26S)-9-benzyl-12-[3-(diaminomethylideneamino)propyl]-15-(1H-indol-3-ylmethyl)-3-(3-methoxyphenyl)-7,10,13,16,24,27-hexaoxo-26-(pentanoylamino)-8,11,14,17,23-pentazaspiro[5.22]octacosane-18-carboxamide
• PubChem CID: 59917132
• Molecular Formula: C56H75N11O9
• Molecular Weight: 1046.28 g/mol
• Exact Mass: 1045.57
• IUPAC Name: (9R,12S,15S,18S,26S)-9-benzyl-12-[3-(diaminomethylideneamino)propyl]-15-(1H-indol-3-ylmethyl)-3-(3-methoxyphenyl)-7,10,13,16,24,27-hexaoxo-26-(pentanoylamino)-8,11,14,17,23-pentazaspiro[5.22]octacosane-18-carboxamide
• SMILES: CCCCC(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)C2(CCC(c3cccc(OC)c3)CC2)CC1=O
• InChI: InChI=1S/C56H75N11O9/c1-3-4-22-48(69)63-44-32-49(70)60-27-11-10-20-42(50(57)71)64-53(74)46(31-38-34-62-41-19-9-8-18-40(38)41)66-51(72)43(21-13-28-61-55(58)59)65-52(73)45(29-35-14-6-5-7-15-35)67-54(75)56(33-47(44)68)25-23-36(24-26-56)37-16-12-17-39(30-37)76-2/h5-9,12,14-19,30,34,36,42-46,62H,3-4,10-11,13,20-29,31-33H2,1-2H3,(H2,57,71)(H,60,70)(H,63,69)(H,64,74)(H,65,73)(H,66,72)(H,67,75)(H4,58,59,61)/t36?,42-,43-,44-,45+,46-,56?/m0/s1
• InChIKey: JNKKYQYIMDDFMJ-GJZJUNNUSA-N
• XLogP: 3.11
• TPSA: 324.18 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1046.28
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

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 (9R,12S,15S,18S,26S)-9-benzyl-12-[3-(diaminomethylideneamino)propyl]-15-(1H-indol-3-ylmethyl)-3-(3-methoxyphenyl)-7,10,13,16,24,27-hexaoxo-26-(pentanoylamino)-8,11,14,17,23-pentazaspiro[5.22]octacosane-18-carboxamide?

The IUPAC name of (9R,12S,15S,18S,26S)-9-benzyl-12-[3-(diaminomethylideneamino)propyl]-15-(1H-indol-3-ylmethyl)-3-(3-methoxyphenyl)-7,10,13,16,24,27-hexaoxo-26-(pentanoylamino)-8,11,14,17,23-pentazaspiro[5.22]octacosane-18-carboxamide (CID 59917132) is (9R,12S,15S,18S,26S)-9-benzyl-12-[3-(diaminomethylideneamino)propyl]-15-(1H-indol-3-ylmethyl)-3-(3-methoxyphenyl)-7,10,13,16,24,27-hexaoxo-26-(pentanoylamino)-8,11,14,17,23-pentazaspiro[5.22]octacosane-18-carboxamide.

What is the SMILES notation for (9R,12S,15S,18S,26S)-9-benzyl-12-[3-(diaminomethylideneamino)propyl]-15-(1H-indol-3-ylmethyl)-3-(3-methoxyphenyl)-7,10,13,16,24,27-hexaoxo-26-(pentanoylamino)-8,11,14,17,23-pentazaspiro[5.22]octacosane-18-carboxamide?

The canonical SMILES for (9R,12S,15S,18S,26S)-9-benzyl-12-[3-(diaminomethylideneamino)propyl]-15-(1H-indol-3-ylmethyl)-3-(3-methoxyphenyl)-7,10,13,16,24,27-hexaoxo-26-(pentanoylamino)-8,11,14,17,23-pentazaspiro[5.22]octacosane-18-carboxamide is CCCCC(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)C2(CCC(c3cccc(OC)c3)CC2)CC1=O.

What is the InChIKey of (9R,12S,15S,18S,26S)-9-benzyl-12-[3-(diaminomethylideneamino)propyl]-15-(1H-indol-3-ylmethyl)-3-(3-methoxyphenyl)-7,10,13,16,24,27-hexaoxo-26-(pentanoylamino)-8,11,14,17,23-pentazaspiro[5.22]octacosane-18-carboxamide?

The InChIKey is JNKKYQYIMDDFMJ-GJZJUNNUSA-N. The full InChI is InChI=1S/C56H75N11O9/c1-3-4-22-48(69)63-44-32-49(70)60-27-11-10-20-42(50(57)71)64-53(74)46(31-38-34-62-41-19-9-8-18-40(38)41)66-51(72)43(21-13-28-61-55(58)59)65-52(73)45(29-35-14-6-5-7-15-35)67-54(75)56(33-47(44)68)25-23-36(24-26-56)37-16-12-17-39(30-37)76-2/h5-9,12,14-19,30,34,36,42-46,62H,3-4,10-11,13,20-29,31-33H2,1-2H3,(H2,57,71)(H,60,70)(H,63,69)(H,64,74)(H,65,73)(H,66,72)(H,67,75)(H4,58,59,61)/t36?,42-,43-,44-,45+,46-,56?/m0/s1.

What are the key properties of (9R,12S,15S,18S,26S)-9-benzyl-12-[3-(diaminomethylideneamino)propyl]-15-(1H-indol-3-ylmethyl)-3-(3-methoxyphenyl)-7,10,13,16,24,27-hexaoxo-26-(pentanoylamino)-8,11,14,17,23-pentazaspiro[5.22]octacosane-18-carboxamide?

(9R,12S,15S,18S,26S)-9-benzyl-12-[3-(diaminomethylideneamino)propyl]-15-(1H-indol-3-ylmethyl)-3-(3-methoxyphenyl)-7,10,13,16,24,27-hexaoxo-26-(pentanoylamino)-8,11,14,17,23-pentazaspiro[5.22]octacosane-18-carboxamide has a molecular weight of 1046.28 g/mol, XLogP of 3.11, 15 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (9R,12S,15S,18S,26S)-9-benzyl-12-[3-(diaminomethylideneamino)propyl]-15-(1H-indol-3-ylmethyl)-3-(3-methoxyphenyl)-7,10,13,16,24,27-hexaoxo-26-(pentanoylamino)-8,11,14,17,23-pentazaspiro[5.22]octacosane-18-carboxamide is sourced from PubChem (CID 59917132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).