N-[3-(4-aminobutanoylamino)-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-3-[2-[3-(4-aminobutanoylamino)-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]acetyl]benzamide

C41H59N7O4S2 — CID 58732284

IUPACN-[3-(4-aminobutanoylamino)-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-3-[2-[3-(4-aminobutanoylamino)-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]acetyl]benzamide
SMILESCC(C)(C)c1cc(CC(=O)c2cccc(C(=O)Nc3cc(C(C)(C)C)cc(NC(=O)CCCN)c3SCCN)c2)c(SCCN)c(NC(=O)CCCN)c1
InChIInChI=1S/C41H59N7O4S2/c1-40(2,3)29-21-28(37(53-18-16-44)31(23-29)46-35(50)12-8-14-42)22-34(49)26-10-7-11-27(20-26)39(52)48-33-25-30(41(4,5)6)24-32(38(33)54-19-17-45)47-36(51)13-9-15-43/h7,10-11,20-21,23-25H,8-9,12-19,22,42-45H2,1-6H3,(H,46,50)(H,47,51)(H,48,52)
InChIKeyBEFZXTHERUVDGH-UHFFFAOYSA-N
MW778.10 g/mol
LogP6.42
Rot. Bonds19

About N-[3-(4-aminobutanoylamino)-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-3-[2-[3-(4-aminobutanoylamino)-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]acetyl]benzamide

N-[3-(4-aminobutanoylamino)-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-3-[2-[3-(4-aminobutanoylamino)-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]acetyl]benzamide (PubChem CID 58732284) has the molecular formula C41H59N7O4S2 and a molecular weight of 778.10 g/mol. Its IUPAC name is N-[3-(4-aminobutanoylamino)-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-3-[2-[3-(4-aminobutanoylamino)-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]acetyl]benzamide.

Molecular Properties

Compound NameN-[3-(4-aminobutanoylamino)-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-3-[2-[3-(4-aminobutanoylamino)-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]acetyl]benzamide
PubChem CID58732284
Molecular FormulaC41H59N7O4S2
Molecular Weight778.10 g/mol
Exact Mass777.41
IUPAC NameN-[3-(4-aminobutanoylamino)-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-3-[2-[3-(4-aminobutanoylamino)-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]acetyl]benzamide
SMILESCC(C)(C)c1cc(CC(=O)c2cccc(C(=O)Nc3cc(C(C)(C)C)cc(NC(=O)CCCN)c3SCCN)c2)c(SCCN)c(NC(=O)CCCN)c1
InChIInChI=1S/C41H59N7O4S2/c1-40(2,3)29-21-28(37(53-18-16-44)31(23-29)46-35(50)12-8-14-42)22-34(49)26-10-7-11-27(20-26)39(52)48-33-25-30(41(4,5)6)24-32(38(33)54-19-17-45)47-36(51)13-9-15-43/h7,10-11,20-21,23-25H,8-9,12-19,22,42-45H2,1-6H3,(H,46,50)(H,47,51)(H,48,52)
InChIKeyBEFZXTHERUVDGH-UHFFFAOYSA-N
XLogP6.42
TPSA208.45 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500778.10
LogP ≤ 56.42
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze N-[3-(4-aminobutanoylamino)-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-3-[2-[3-(4-aminobutanoylamino)-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]acetyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-aminobutanoylamino)-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-3-[2-[3-(4-aminobutanoylamino)-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]acetyl]benzamide?
The IUPAC name of N-[3-(4-aminobutanoylamino)-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-3-[2-[3-(4-aminobutanoylamino)-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]acetyl]benzamide (CID 58732284) is N-[3-(4-aminobutanoylamino)-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-3-[2-[3-(4-aminobutanoylamino)-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]acetyl]benzamide.
What is the SMILES notation for N-[3-(4-aminobutanoylamino)-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-3-[2-[3-(4-aminobutanoylamino)-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]acetyl]benzamide?
The canonical SMILES for N-[3-(4-aminobutanoylamino)-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-3-[2-[3-(4-aminobutanoylamino)-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]acetyl]benzamide is CC(C)(C)c1cc(CC(=O)c2cccc(C(=O)Nc3cc(C(C)(C)C)cc(NC(=O)CCCN)c3SCCN)c2)c(SCCN)c(NC(=O)CCCN)c1.
What is the InChIKey of N-[3-(4-aminobutanoylamino)-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-3-[2-[3-(4-aminobutanoylamino)-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]acetyl]benzamide?
The InChIKey is BEFZXTHERUVDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H59N7O4S2/c1-40(2,3)29-21-28(37(53-18-16-44)31(23-29)46-35(50)12-8-14-42)22-34(49)26-10-7-11-27(20-26)39(52)48-33-25-30(41(4,5)6)24-32(38(33)54-19-17-45)47-36(51)13-9-15-43/h7,10-11,20-21,23-25H,8-9,12-19,22,42-45H2,1-6H3,(H,46,50)(H,47,51)(H,48,52).
What are the key properties of N-[3-(4-aminobutanoylamino)-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-3-[2-[3-(4-aminobutanoylamino)-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]acetyl]benzamide?
N-[3-(4-aminobutanoylamino)-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-3-[2-[3-(4-aminobutanoylamino)-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]acetyl]benzamide has a molecular weight of 778.10 g/mol, XLogP of 6.42, 19 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-aminobutanoylamino)-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-3-[2-[3-(4-aminobutanoylamino)-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]acetyl]benzamide is sourced from PubChem (CID 58732284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).