N-benzyl-2-[[2-[[2-(3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl)acetyl]amino]-3-(1-octanoylindol-3-yl)propanoyl]amino]-N-methyl-3-phenylpropanamide

C48H58N6O6 — CID 23277785

IUPACN-benzyl-2-[[2-[[2-(3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl)acetyl]amino]-3-(1-octanoylindol-3-yl)propanoyl]amino]-N-methyl-3-phenylpropanamide
SMILESCCCCCCCC(=O)n1cc(CC(NC(=O)CC2NC(=O)C3C4CCC(CC4)N3C2=O)C(=O)NC(Cc2ccccc2)C(=O)N(C)Cc2ccccc2)c2ccccc21
InChIInChI=1S/C48H58N6O6/c1-3-4-5-6-13-22-43(56)53-31-35(37-20-14-15-21-41(37)53)28-38(49-42(55)29-40-48(60)54-36-25-23-34(24-26-36)44(54)46(58)51-40)45(57)50-39(27-32-16-9-7-10-17-32)47(59)52(2)30-33-18-11-8-12-19-33/h7-12,14-21,31,34,36,38-40,44H,3-6,13,22-30H2,1-2H3,(H,49,55)(H,50,57)(H,51,58)
InChIKeyLMKXUGXJFNHYIM-UHFFFAOYSA-N
MW815.03 g/mol
LogP5.71
Rot. Bonds18

About N-benzyl-2-[[2-[[2-(3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl)acetyl]amino]-3-(1-octanoylindol-3-yl)propanoyl]amino]-N-methyl-3-phenylpropanamide

N-benzyl-2-[[2-[[2-(3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl)acetyl]amino]-3-(1-octanoylindol-3-yl)propanoyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 23277785) has the molecular formula C48H58N6O6 and a molecular weight of 815.03 g/mol. Its IUPAC name is N-benzyl-2-[[2-[[2-(3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl)acetyl]amino]-3-(1-octanoylindol-3-yl)propanoyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound NameN-benzyl-2-[[2-[[2-(3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl)acetyl]amino]-3-(1-octanoylindol-3-yl)propanoyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID23277785
Molecular FormulaC48H58N6O6
Molecular Weight815.03 g/mol
Exact Mass814.44
IUPAC NameN-benzyl-2-[[2-[[2-(3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl)acetyl]amino]-3-(1-octanoylindol-3-yl)propanoyl]amino]-N-methyl-3-phenylpropanamide
SMILESCCCCCCCC(=O)n1cc(CC(NC(=O)CC2NC(=O)C3C4CCC(CC4)N3C2=O)C(=O)NC(Cc2ccccc2)C(=O)N(C)Cc2ccccc2)c2ccccc21
InChIInChI=1S/C48H58N6O6/c1-3-4-5-6-13-22-43(56)53-31-35(37-20-14-15-21-41(37)53)28-38(49-42(55)29-40-48(60)54-36-25-23-34(24-26-36)44(54)46(58)51-40)45(57)50-39(27-32-16-9-7-10-17-32)47(59)52(2)30-33-18-11-8-12-19-33/h7-12,14-21,31,34,36,38-40,44H,3-6,13,22-30H2,1-2H3,(H,49,55)(H,50,57)(H,51,58)
InChIKeyLMKXUGXJFNHYIM-UHFFFAOYSA-N
XLogP5.71
TPSA149.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.03
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-benzyl-2-[[2-[[2-(3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl)acetyl]amino]-3-(1-octanoylindol-3-yl)propanoyl]amino]-N-methyl-3-phenylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[2-[[2-(3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl)acetyl]amino]-3-(1-octanoylindol-3-yl)propanoyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of N-benzyl-2-[[2-[[2-(3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl)acetyl]amino]-3-(1-octanoylindol-3-yl)propanoyl]amino]-N-methyl-3-phenylpropanamide (CID 23277785) is N-benzyl-2-[[2-[[2-(3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl)acetyl]amino]-3-(1-octanoylindol-3-yl)propanoyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for N-benzyl-2-[[2-[[2-(3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl)acetyl]amino]-3-(1-octanoylindol-3-yl)propanoyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for N-benzyl-2-[[2-[[2-(3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl)acetyl]amino]-3-(1-octanoylindol-3-yl)propanoyl]amino]-N-methyl-3-phenylpropanamide is CCCCCCCC(=O)n1cc(CC(NC(=O)CC2NC(=O)C3C4CCC(CC4)N3C2=O)C(=O)NC(Cc2ccccc2)C(=O)N(C)Cc2ccccc2)c2ccccc21.
What is the InChIKey of N-benzyl-2-[[2-[[2-(3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl)acetyl]amino]-3-(1-octanoylindol-3-yl)propanoyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is LMKXUGXJFNHYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H58N6O6/c1-3-4-5-6-13-22-43(56)53-31-35(37-20-14-15-21-41(37)53)28-38(49-42(55)29-40-48(60)54-36-25-23-34(24-26-36)44(54)46(58)51-40)45(57)50-39(27-32-16-9-7-10-17-32)47(59)52(2)30-33-18-11-8-12-19-33/h7-12,14-21,31,34,36,38-40,44H,3-6,13,22-30H2,1-2H3,(H,49,55)(H,50,57)(H,51,58).
What are the key properties of N-benzyl-2-[[2-[[2-(3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl)acetyl]amino]-3-(1-octanoylindol-3-yl)propanoyl]amino]-N-methyl-3-phenylpropanamide?
N-benzyl-2-[[2-[[2-(3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl)acetyl]amino]-3-(1-octanoylindol-3-yl)propanoyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 815.03 g/mol, XLogP of 5.71, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[2-[[2-(3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl)acetyl]amino]-3-(1-octanoylindol-3-yl)propanoyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 23277785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).