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

C52H66ClN11O9 — CID 58633391

About (3S,6S,9R,15S,23S)-9-benzyl-6-[3-(carbamoylamino)propyl]-8'-chloro-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-(carbamoylamino)propyl]-8'-chloro-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 58633391) has the molecular formula C52H66ClN11O9 and a molecular weight of 1024.62 g/mol. Its IUPAC name is (3S,6S,9R,15S,23S)-9-benzyl-6-[3-(carbamoylamino)propyl]-8'-chloro-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-(carbamoylamino)propyl]-8'-chloro-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: 58633391
• Molecular Formula: C52H66ClN11O9
• Molecular Weight: 1024.62 g/mol
• Exact Mass: 1023.47
• IUPAC Name: (3S,6S,9R,15S,23S)-9-benzyl-6-[3-(carbamoylamino)propyl]-8'-chloro-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](CCCNC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)C2(CCc3c(Cl)cccc3C2)NC1=O
• InChI: InChI=1S/C52H66ClN11O9/c1-2-3-21-43(65)59-42-28-44(66)56-24-10-9-19-38(45(54)67)60-48(70)41(27-33-30-58-37-18-8-7-16-35(33)37)62-46(68)39(20-12-25-57-51(55)73)61-47(69)40(26-31-13-5-4-6-14-31)63-50(72)52(64-49(42)71)23-22-34-32(29-52)15-11-17-36(34)53/h4-8,11,13-18,30,38-42,58H,2-3,9-10,12,19-29H2,1H3,(H2,54,67)(H,56,66)(H,59,65)(H,60,70)(H,61,69)(H,62,68)(H,63,72)(H,64,71)(H3,55,57,73)/t38-,39-,40+,41-,42-,52?/m0/s1
• InChIKey: PIYXFYPHLODUHH-UMWBPMAYSA-N
• XLogP: 1.89
• TPSA: 317.70 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	1024.62
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9R,15S,23S)-9-benzyl-6-[3-(carbamoylamino)propyl]-8'-chloro-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-(carbamoylamino)propyl]-8'-chloro-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 58633391) is (3S,6S,9R,15S,23S)-9-benzyl-6-[3-(carbamoylamino)propyl]-8'-chloro-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-(carbamoylamino)propyl]-8'-chloro-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-(carbamoylamino)propyl]-8'-chloro-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](CCCNC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)C2(CCc3c(Cl)cccc3C2)NC1=O.

What is the InChIKey of (3S,6S,9R,15S,23S)-9-benzyl-6-[3-(carbamoylamino)propyl]-8'-chloro-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 PIYXFYPHLODUHH-UMWBPMAYSA-N. The full InChI is InChI=1S/C52H66ClN11O9/c1-2-3-21-43(65)59-42-28-44(66)56-24-10-9-19-38(45(54)67)60-48(70)41(27-33-30-58-37-18-8-7-16-35(33)37)62-46(68)39(20-12-25-57-51(55)73)61-47(69)40(26-31-13-5-4-6-14-31)63-50(72)52(64-49(42)71)23-22-34-32(29-52)15-11-17-36(34)53/h4-8,11,13-18,30,38-42,58H,2-3,9-10,12,19-29H2,1H3,(H2,54,67)(H,56,66)(H,59,65)(H,60,70)(H,61,69)(H,62,68)(H,63,72)(H,64,71)(H3,55,57,73)/t38-,39-,40+,41-,42-,52?/m0/s1.

What are the key properties of (3S,6S,9R,15S,23S)-9-benzyl-6-[3-(carbamoylamino)propyl]-8'-chloro-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-(carbamoylamino)propyl]-8'-chloro-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 1024.62 g/mol, XLogP of 1.89, 13 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-(carbamoylamino)propyl]-8'-chloro-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 58633391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).