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

C55H74N12O8 — CID 58633395

About (3S,6S,9R,15S,23S)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(pentanoylamino)-8'-propan-2-ylspiro[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]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(pentanoylamino)-8'-propan-2-ylspiro[1,4,7,10,13,18-hexazacyclotricosane-12,3'-2,4-dihydro-1H-naphthalene]-23-carboxamide (PubChem CID 58633395) has the molecular formula C55H74N12O8 and a molecular weight of 1031.27 g/mol. Its IUPAC name is (3S,6S,9R,15S,23S)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(pentanoylamino)-8'-propan-2-ylspiro[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]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(pentanoylamino)-8'-propan-2-ylspiro[1,4,7,10,13,18-hexazacyclotricosane-12,3'-2,4-dihydro-1H-naphthalene]-23-carboxamide
• PubChem CID: 58633395
• Molecular Formula: C55H74N12O8
• Molecular Weight: 1031.27 g/mol
• Exact Mass: 1030.58
• IUPAC Name: (3S,6S,9R,15S,23S)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(pentanoylamino)-8'-propan-2-ylspiro[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(cccc3C(C)C)C2)NC1=O
• InChI: InChI=1S/C55H74N12O8/c1-4-5-23-46(68)62-45-30-47(69)59-26-12-11-21-41(48(56)70)63-51(73)44(29-36-32-61-40-20-10-9-18-39(36)40)65-49(71)42(22-14-27-60-54(57)58)64-50(72)43(28-34-15-7-6-8-16-34)66-53(75)55(67-52(45)74)25-24-38-35(31-55)17-13-19-37(38)33(2)3/h6-10,13,15-20,32-33,41-45,61H,4-5,11-12,14,21-31H2,1-3H3,(H2,56,70)(H,59,69)(H,62,68)(H,63,73)(H,64,72)(H,65,71)(H,66,75)(H,67,74)(H4,57,58,60)/t41-,42-,43+,44-,45-,55?/m0/s1
• InChIKey: WTILZTLRGPPYOW-RHKYHRHLSA-N
• XLogP: 1.96
• TPSA: 326.98 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1031.27
LogP ≤ 5	1.96
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]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(pentanoylamino)-8'-propan-2-ylspiro[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]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(pentanoylamino)-8'-propan-2-ylspiro[1,4,7,10,13,18-hexazacyclotricosane-12,3'-2,4-dihydro-1H-naphthalene]-23-carboxamide (CID 58633395) is (3S,6S,9R,15S,23S)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(pentanoylamino)-8'-propan-2-ylspiro[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]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(pentanoylamino)-8'-propan-2-ylspiro[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]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(pentanoylamino)-8'-propan-2-ylspiro[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(cccc3C(C)C)C2)NC1=O.

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

The InChIKey is WTILZTLRGPPYOW-RHKYHRHLSA-N. The full InChI is InChI=1S/C55H74N12O8/c1-4-5-23-46(68)62-45-30-47(69)59-26-12-11-21-41(48(56)70)63-51(73)44(29-36-32-61-40-20-10-9-18-39(36)40)65-49(71)42(22-14-27-60-54(57)58)64-50(72)43(28-34-15-7-6-8-16-34)66-53(75)55(67-52(45)74)25-24-38-35(31-55)17-13-19-37(38)33(2)3/h6-10,13,15-20,32-33,41-45,61H,4-5,11-12,14,21-31H2,1-3H3,(H2,56,70)(H,59,69)(H,62,68)(H,63,73)(H,64,72)(H,65,71)(H,66,75)(H,67,74)(H4,57,58,60)/t41-,42-,43+,44-,45-,55?/m0/s1.

What are the key properties of (3S,6S,9R,15S,23S)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(pentanoylamino)-8'-propan-2-ylspiro[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]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(pentanoylamino)-8'-propan-2-ylspiro[1,4,7,10,13,18-hexazacyclotricosane-12,3'-2,4-dihydro-1H-naphthalene]-23-carboxamide has a molecular weight of 1031.27 g/mol, XLogP of 1.96, 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]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(pentanoylamino)-8'-propan-2-ylspiro[1,4,7,10,13,18-hexazacyclotricosane-12,3'-2,4-dihydro-1H-naphthalene]-23-carboxamide is sourced from PubChem (CID 58633395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).