(3S,6S,9R,15S,23S)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-8'-ethyl-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

C54H72N12O8 — CID 58633392

About (3S,6S,9R,15S,23S)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-8'-ethyl-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,15S,23S)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-8'-ethyl-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 58633392) has the molecular formula C54H72N12O8 and a molecular weight of 1017.25 g/mol. Its IUPAC name is (3S,6S,9R,15S,23S)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-8'-ethyl-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,15S,23S)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-8'-ethyl-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: 58633392
• Molecular Formula: C54H72N12O8
• Molecular Weight: 1017.25 g/mol
• Exact Mass: 1016.56
• IUPAC Name: (3S,6S,9R,15S,23S)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-8'-ethyl-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)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(CCc3c(CC)cccc3C2)NC1=O
• InChI: InChI=1S/C54H72N12O8/c1-3-5-23-45(67)61-44-30-46(68)58-26-12-11-21-40(47(55)69)62-50(72)43(29-36-32-60-39-20-10-9-19-38(36)39)64-48(70)41(22-14-27-59-53(56)57)63-49(71)42(28-33-15-7-6-8-16-33)65-52(74)54(66-51(44)73)25-24-37-34(4-2)17-13-18-35(37)31-54/h6-10,13,15-20,32,40-44,60H,3-5,11-12,14,21-31H2,1-2H3,(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)/t40-,41-,42+,43-,44-,54?/m0/s1
• InChIKey: SXAARUSTXSWCGT-AOBMPIFSSA-N
• XLogP: 1.40
• 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	1017.25
LogP ≤ 5	1.40
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,15S,23S)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-8'-ethyl-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,15S,23S)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-8'-ethyl-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 58633392) is (3S,6S,9R,15S,23S)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-8'-ethyl-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,15S,23S)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-8'-ethyl-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,15S,23S)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-8'-ethyl-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)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(CCc3c(CC)cccc3C2)NC1=O.

What is the InChIKey of (3S,6S,9R,15S,23S)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-8'-ethyl-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 SXAARUSTXSWCGT-AOBMPIFSSA-N. The full InChI is InChI=1S/C54H72N12O8/c1-3-5-23-45(67)61-44-30-46(68)58-26-12-11-21-40(47(55)69)62-50(72)43(29-36-32-60-39-20-10-9-19-38(36)39)64-48(70)41(22-14-27-59-53(56)57)63-49(71)42(28-33-15-7-6-8-16-33)65-52(74)54(66-51(44)73)25-24-37-34(4-2)17-13-18-35(37)31-54/h6-10,13,15-20,32,40-44,60H,3-5,11-12,14,21-31H2,1-2H3,(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)/t40-,41-,42+,43-,44-,54?/m0/s1.

What are the key properties of (3S,6S,9R,15S,23S)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-8'-ethyl-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,15S,23S)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-8'-ethyl-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 1017.25 g/mol, XLogP of 1.40, 14 rotatable bonds, 11 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9R,15S,23S)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-8'-ethyl-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 58633392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).