16-benzyl-12-[2-[[1-hydroxy-2-(methylamino)propyl]amino]-3-methylbutanoyl]-3,14,17-trioxo-2,7,8,9,12,15,18-heptazatetracyclo[19.2.2.16,9.110,13]heptacosa-1(24),6(27),7,21(25),22-pentaene-19-carboxamide

C37H50N10O6 — CID 123207593

About 16-benzyl-12-[2-[[1-hydroxy-2-(methylamino)propyl]amino]-3-methylbutanoyl]-3,14,17-trioxo-2,7,8,9,12,15,18-heptazatetracyclo[19.2.2.16,9.110,13]heptacosa-1(24),6(27),7,21(25),22-pentaene-19-carboxamide

16-benzyl-12-[2-[[1-hydroxy-2-(methylamino)propyl]amino]-3-methylbutanoyl]-3,14,17-trioxo-2,7,8,9,12,15,18-heptazatetracyclo[19.2.2.16,9.110,13]heptacosa-1(24),6(27),7,21(25),22-pentaene-19-carboxamide (PubChem CID 123207593) has the molecular formula C37H50N10O6 and a molecular weight of 730.87 g/mol. Its IUPAC name is 16-benzyl-12-[2-[[1-hydroxy-2-(methylamino)propyl]amino]-3-methylbutanoyl]-3,14,17-trioxo-2,7,8,9,12,15,18-heptazatetracyclo[19.2.2.16,9.110,13]heptacosa-1(24),6(27),7,21(25),22-pentaene-19-carboxamide.

Molecular Properties

• Compound Name: 16-benzyl-12-[2-[[1-hydroxy-2-(methylamino)propyl]amino]-3-methylbutanoyl]-3,14,17-trioxo-2,7,8,9,12,15,18-heptazatetracyclo[19.2.2.16,9.110,13]heptacosa-1(24),6(27),7,21(25),22-pentaene-19-carboxamide
• PubChem CID: 123207593
• Molecular Formula: C37H50N10O6
• Molecular Weight: 730.87 g/mol
• Exact Mass: 730.39
• IUPAC Name: 16-benzyl-12-[2-[[1-hydroxy-2-(methylamino)propyl]amino]-3-methylbutanoyl]-3,14,17-trioxo-2,7,8,9,12,15,18-heptazatetracyclo[19.2.2.16,9.110,13]heptacosa-1(24),6(27),7,21(25),22-pentaene-19-carboxamide
• SMILES: CNC(C)C(O)NC(C(=O)N1CC2CC1C(=O)NC(Cc1ccccc1)C(=O)NC(C(N)=O)Cc1ccc(cc1)NC(=O)CCc1cn2nn1)C(C)C
• InChI: InChI=1S/C37H50N10O6/c1-21(2)32(43-34(50)22(3)39-4)37(53)46-20-27-18-30(46)36(52)42-29(17-23-8-6-5-7-9-23)35(51)41-28(33(38)49)16-24-10-12-25(13-11-24)40-31(48)15-14-26-19-47(27)45-44-26/h5-13,19,21-22,27-30,32,34,39,43,50H,14-18,20H2,1-4H3,(H2,38,49)(H,40,48)(H,41,51)(H,42,52)
• InChIKey: KSZQQEPUHVWPQZ-UHFFFAOYSA-N
• XLogP: -0.21
• TPSA: 225.70 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	730.87
LogP ≤ 5	-0.21
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16-benzyl-12-[2-[[1-hydroxy-2-(methylamino)propyl]amino]-3-methylbutanoyl]-3,14,17-trioxo-2,7,8,9,12,15,18-heptazatetracyclo[19.2.2.16,9.110,13]heptacosa-1(24),6(27),7,21(25),22-pentaene-19-carboxamide?

The IUPAC name of 16-benzyl-12-[2-[[1-hydroxy-2-(methylamino)propyl]amino]-3-methylbutanoyl]-3,14,17-trioxo-2,7,8,9,12,15,18-heptazatetracyclo[19.2.2.16,9.110,13]heptacosa-1(24),6(27),7,21(25),22-pentaene-19-carboxamide (CID 123207593) is 16-benzyl-12-[2-[[1-hydroxy-2-(methylamino)propyl]amino]-3-methylbutanoyl]-3,14,17-trioxo-2,7,8,9,12,15,18-heptazatetracyclo[19.2.2.16,9.110,13]heptacosa-1(24),6(27),7,21(25),22-pentaene-19-carboxamide.

What is the SMILES notation for 16-benzyl-12-[2-[[1-hydroxy-2-(methylamino)propyl]amino]-3-methylbutanoyl]-3,14,17-trioxo-2,7,8,9,12,15,18-heptazatetracyclo[19.2.2.16,9.110,13]heptacosa-1(24),6(27),7,21(25),22-pentaene-19-carboxamide?

The canonical SMILES for 16-benzyl-12-[2-[[1-hydroxy-2-(methylamino)propyl]amino]-3-methylbutanoyl]-3,14,17-trioxo-2,7,8,9,12,15,18-heptazatetracyclo[19.2.2.16,9.110,13]heptacosa-1(24),6(27),7,21(25),22-pentaene-19-carboxamide is CNC(C)C(O)NC(C(=O)N1CC2CC1C(=O)NC(Cc1ccccc1)C(=O)NC(C(N)=O)Cc1ccc(cc1)NC(=O)CCc1cn2nn1)C(C)C.

What is the InChIKey of 16-benzyl-12-[2-[[1-hydroxy-2-(methylamino)propyl]amino]-3-methylbutanoyl]-3,14,17-trioxo-2,7,8,9,12,15,18-heptazatetracyclo[19.2.2.16,9.110,13]heptacosa-1(24),6(27),7,21(25),22-pentaene-19-carboxamide?

The InChIKey is KSZQQEPUHVWPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50N10O6/c1-21(2)32(43-34(50)22(3)39-4)37(53)46-20-27-18-30(46)36(52)42-29(17-23-8-6-5-7-9-23)35(51)41-28(33(38)49)16-24-10-12-25(13-11-24)40-31(48)15-14-26-19-47(27)45-44-26/h5-13,19,21-22,27-30,32,34,39,43,50H,14-18,20H2,1-4H3,(H2,38,49)(H,40,48)(H,41,51)(H,42,52).

What are the key properties of 16-benzyl-12-[2-[[1-hydroxy-2-(methylamino)propyl]amino]-3-methylbutanoyl]-3,14,17-trioxo-2,7,8,9,12,15,18-heptazatetracyclo[19.2.2.16,9.110,13]heptacosa-1(24),6(27),7,21(25),22-pentaene-19-carboxamide?

16-benzyl-12-[2-[[1-hydroxy-2-(methylamino)propyl]amino]-3-methylbutanoyl]-3,14,17-trioxo-2,7,8,9,12,15,18-heptazatetracyclo[19.2.2.16,9.110,13]heptacosa-1(24),6(27),7,21(25),22-pentaene-19-carboxamide has a molecular weight of 730.87 g/mol, XLogP of -0.21, 9 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 16-benzyl-12-[2-[[1-hydroxy-2-(methylamino)propyl]amino]-3-methylbutanoyl]-3,14,17-trioxo-2,7,8,9,12,15,18-heptazatetracyclo[19.2.2.16,9.110,13]heptacosa-1(24),6(27),7,21(25),22-pentaene-19-carboxamide is sourced from PubChem (CID 123207593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).