(3S,6S,9R,12S,23S)-9-benzyl-8'-bromo-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(pentanoylamino)spiro[1,4,7,10,13,18-hexazacyclotricosane-12,3'-2,4-dihydro-1H-naphthalene]-23-carboxamide

C52H67BrN12O8 — CID 177498437

About (3S,6S,9R,12S,23S)-9-benzyl-8'-bromo-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(pentanoylamino)spiro[1,4,7,10,13,18-hexazacyclotricosane-12,3'-2,4-dihydro-1H-naphthalene]-23-carboxamide

(3S,6S,9R,12S,23S)-9-benzyl-8'-bromo-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(pentanoylamino)spiro[1,4,7,10,13,18-hexazacyclotricosane-12,3'-2,4-dihydro-1H-naphthalene]-23-carboxamide (PubChem CID 177498437) has the molecular formula C52H67BrN12O8 and a molecular weight of 1068.09 g/mol. Its IUPAC name is (3S,6S,9R,12S,23S)-9-benzyl-8'-bromo-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(pentanoylamino)spiro[1,4,7,10,13,18-hexazacyclotricosane-12,3'-2,4-dihydro-1H-naphthalene]-23-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,9R,12S,23S)-9-benzyl-8'-bromo-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(pentanoylamino)spiro[1,4,7,10,13,18-hexazacyclotricosane-12,3'-2,4-dihydro-1H-naphthalene]-23-carboxamide
• PubChem CID: 177498437
• Molecular Formula: C52H67BrN12O8
• Molecular Weight: 1068.09 g/mol
• Exact Mass: 1066.44
• IUPAC Name: (3S,6S,9R,12S,23S)-9-benzyl-8'-bromo-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(pentanoylamino)spiro[1,4,7,10,13,18-hexazacyclotricosane-12,3'-2,4-dihydro-1H-naphthalene]-23-carboxamide
• SMILES: CCCCC(=O)NC1CC(=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)[C@@]2(CCc3c(Br)cccc3C2)NC1=O
• InChI: InChI=1S/C52H67BrN12O8/c1-2-3-21-43(66)60-42-28-44(67)57-24-10-9-19-38(45(54)68)61-48(71)41(27-33-30-59-37-18-8-7-16-35(33)37)63-46(69)39(20-12-25-58-51(55)56)62-47(70)40(26-31-13-5-4-6-14-31)64-50(73)52(65-49(42)72)23-22-34-32(29-52)15-11-17-36(34)53/h4-8,11,13-18,30,38-42,59H,2-3,9-10,12,19-29H2,1H3,(H2,54,68)(H,57,67)(H,60,66)(H,61,71)(H,62,70)(H,63,69)(H,64,73)(H,65,72)(H4,55,56,58)/t38-,39-,40+,41-,42?,52-/m0/s1
• InChIKey: JQBRDWNKUJOZOW-CIXBDPTGSA-N
• XLogP: 1.60
• TPSA: 326.98 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1068.09
LogP ≤ 5	1.60
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 (3S,6S,9R,12S,23S)-9-benzyl-8'-bromo-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(pentanoylamino)spiro[1,4,7,10,13,18-hexazacyclotricosane-12,3'-2,4-dihydro-1H-naphthalene]-23-carboxamide?

The IUPAC name of (3S,6S,9R,12S,23S)-9-benzyl-8'-bromo-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(pentanoylamino)spiro[1,4,7,10,13,18-hexazacyclotricosane-12,3'-2,4-dihydro-1H-naphthalene]-23-carboxamide (CID 177498437) is (3S,6S,9R,12S,23S)-9-benzyl-8'-bromo-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(pentanoylamino)spiro[1,4,7,10,13,18-hexazacyclotricosane-12,3'-2,4-dihydro-1H-naphthalene]-23-carboxamide.

What is the SMILES notation for (3S,6S,9R,12S,23S)-9-benzyl-8'-bromo-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(pentanoylamino)spiro[1,4,7,10,13,18-hexazacyclotricosane-12,3'-2,4-dihydro-1H-naphthalene]-23-carboxamide?

The canonical SMILES for (3S,6S,9R,12S,23S)-9-benzyl-8'-bromo-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(pentanoylamino)spiro[1,4,7,10,13,18-hexazacyclotricosane-12,3'-2,4-dihydro-1H-naphthalene]-23-carboxamide is CCCCC(=O)NC1CC(=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)[C@@]2(CCc3c(Br)cccc3C2)NC1=O.

What is the InChIKey of (3S,6S,9R,12S,23S)-9-benzyl-8'-bromo-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(pentanoylamino)spiro[1,4,7,10,13,18-hexazacyclotricosane-12,3'-2,4-dihydro-1H-naphthalene]-23-carboxamide?

The InChIKey is JQBRDWNKUJOZOW-CIXBDPTGSA-N. The full InChI is InChI=1S/C52H67BrN12O8/c1-2-3-21-43(66)60-42-28-44(67)57-24-10-9-19-38(45(54)68)61-48(71)41(27-33-30-59-37-18-8-7-16-35(33)37)63-46(69)39(20-12-25-58-51(55)56)62-47(70)40(26-31-13-5-4-6-14-31)64-50(73)52(65-49(42)72)23-22-34-32(29-52)15-11-17-36(34)53/h4-8,11,13-18,30,38-42,59H,2-3,9-10,12,19-29H2,1H3,(H2,54,68)(H,57,67)(H,60,66)(H,61,71)(H,62,70)(H,63,69)(H,64,73)(H,65,72)(H4,55,56,58)/t38-,39-,40+,41-,42?,52-/m0/s1.

What are the key properties of (3S,6S,9R,12S,23S)-9-benzyl-8'-bromo-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(pentanoylamino)spiro[1,4,7,10,13,18-hexazacyclotricosane-12,3'-2,4-dihydro-1H-naphthalene]-23-carboxamide?

(3S,6S,9R,12S,23S)-9-benzyl-8'-bromo-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(pentanoylamino)spiro[1,4,7,10,13,18-hexazacyclotricosane-12,3'-2,4-dihydro-1H-naphthalene]-23-carboxamide has a molecular weight of 1068.09 g/mol, XLogP of 1.60, 13 rotatable bonds, 11 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9R,12S,23S)-9-benzyl-8'-bromo-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(pentanoylamino)spiro[1,4,7,10,13,18-hexazacyclotricosane-12,3'-2,4-dihydro-1H-naphthalene]-23-carboxamide is sourced from PubChem (CID 177498437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).