N-tert-butyl-2-[5-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-6,12-dioxobenzo[c][1,5]benzodiazocin-11-yl]-2-phenylacetamide

C38H40N4O4 — CID 15355771

IUPACN-tert-butyl-2-[5-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-6,12-dioxobenzo[c][1,5]benzodiazocin-11-yl]-2-phenylacetamide
SMILESCC(C)(C)NC(=O)C(c1ccccc1)N1C(=O)c2ccccc2N(C(C(=O)NC(C)(C)C)c2ccccc2)C(=O)c2ccccc21
InChIInChI=1S/C38H40N4O4/c1-37(2,3)39-33(43)31(25-17-9-7-10-18-25)41-29-23-15-13-21-27(29)36(46)42(30-24-16-14-22-28(30)35(41)45)32(26-19-11-8-12-20-26)34(44)40-38(4,5)6/h7-24,31-32H,1-6H3,(H,39,43)(H,40,44)
InChIKeyPILKFKTYQHDILG-UHFFFAOYSA-N
MW616.76 g/mol
LogP6.61
Rot. Bonds6

About N-tert-butyl-2-[5-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-6,12-dioxobenzo[c][1,5]benzodiazocin-11-yl]-2-phenylacetamide

N-tert-butyl-2-[5-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-6,12-dioxobenzo[c][1,5]benzodiazocin-11-yl]-2-phenylacetamide (PubChem CID 15355771) has the molecular formula C38H40N4O4 and a molecular weight of 616.76 g/mol. Its IUPAC name is N-tert-butyl-2-[5-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-6,12-dioxobenzo[c][1,5]benzodiazocin-11-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[5-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-6,12-dioxobenzo[c][1,5]benzodiazocin-11-yl]-2-phenylacetamide
PubChem CID15355771
Molecular FormulaC38H40N4O4
Molecular Weight616.76 g/mol
Exact Mass616.30
IUPAC NameN-tert-butyl-2-[5-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-6,12-dioxobenzo[c][1,5]benzodiazocin-11-yl]-2-phenylacetamide
SMILESCC(C)(C)NC(=O)C(c1ccccc1)N1C(=O)c2ccccc2N(C(C(=O)NC(C)(C)C)c2ccccc2)C(=O)c2ccccc21
InChIInChI=1S/C38H40N4O4/c1-37(2,3)39-33(43)31(25-17-9-7-10-18-25)41-29-23-15-13-21-27(29)36(46)42(30-24-16-14-22-28(30)35(41)45)32(26-19-11-8-12-20-26)34(44)40-38(4,5)6/h7-24,31-32H,1-6H3,(H,39,43)(H,40,44)
InChIKeyPILKFKTYQHDILG-UHFFFAOYSA-N
XLogP6.61
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.76
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[5-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-6,12-dioxobenzo[c][1,5]benzodiazocin-11-yl]-2-phenylacetamide?
The IUPAC name of N-tert-butyl-2-[5-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-6,12-dioxobenzo[c][1,5]benzodiazocin-11-yl]-2-phenylacetamide (CID 15355771) is N-tert-butyl-2-[5-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-6,12-dioxobenzo[c][1,5]benzodiazocin-11-yl]-2-phenylacetamide.
What is the SMILES notation for N-tert-butyl-2-[5-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-6,12-dioxobenzo[c][1,5]benzodiazocin-11-yl]-2-phenylacetamide?
The canonical SMILES for N-tert-butyl-2-[5-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-6,12-dioxobenzo[c][1,5]benzodiazocin-11-yl]-2-phenylacetamide is CC(C)(C)NC(=O)C(c1ccccc1)N1C(=O)c2ccccc2N(C(C(=O)NC(C)(C)C)c2ccccc2)C(=O)c2ccccc21.
What is the InChIKey of N-tert-butyl-2-[5-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-6,12-dioxobenzo[c][1,5]benzodiazocin-11-yl]-2-phenylacetamide?
The InChIKey is PILKFKTYQHDILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N4O4/c1-37(2,3)39-33(43)31(25-17-9-7-10-18-25)41-29-23-15-13-21-27(29)36(46)42(30-24-16-14-22-28(30)35(41)45)32(26-19-11-8-12-20-26)34(44)40-38(4,5)6/h7-24,31-32H,1-6H3,(H,39,43)(H,40,44).
What are the key properties of N-tert-butyl-2-[5-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-6,12-dioxobenzo[c][1,5]benzodiazocin-11-yl]-2-phenylacetamide?
N-tert-butyl-2-[5-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-6,12-dioxobenzo[c][1,5]benzodiazocin-11-yl]-2-phenylacetamide has a molecular weight of 616.76 g/mol, XLogP of 6.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[5-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-6,12-dioxobenzo[c][1,5]benzodiazocin-11-yl]-2-phenylacetamide is sourced from PubChem (CID 15355771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).