1-N,3-N-bis[3-(4-aminobutanoylamino)-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide

C40H58N8O4S2 — CID 11216505

IUPAC1-N,3-N-bis[3-(4-aminobutanoylamino)-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide
SMILESCC(C)(C)c1cc(NC(=O)CCCN)c(SCCN)c(NC(=O)c2cccc(C(=O)Nc3cc(C(C)(C)C)cc(NC(=O)CCCN)c3SCCN)c2)c1
InChIInChI=1S/C40H58N8O4S2/c1-39(2,3)27-21-29(45-33(49)12-8-14-41)35(53-18-16-43)31(23-27)47-37(51)25-10-7-11-26(20-25)38(52)48-32-24-28(40(4,5)6)22-30(36(32)54-19-17-44)46-34(50)13-9-15-42/h7,10-11,20-24H,8-9,12-19,41-44H2,1-6H3,(H,45,49)(H,46,50)(H,47,51)(H,48,52)
InChIKeyHWNONSWQPAFYGJ-UHFFFAOYSA-N
MW779.09 g/mol
LogP6.24
Rot. Bonds18

About 1-N,3-N-bis[3-(4-aminobutanoylamino)-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide

1-N,3-N-bis[3-(4-aminobutanoylamino)-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide (PubChem CID 11216505) has the molecular formula C40H58N8O4S2 and a molecular weight of 779.09 g/mol. Its IUPAC name is 1-N,3-N-bis[3-(4-aminobutanoylamino)-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis[3-(4-aminobutanoylamino)-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide
PubChem CID11216505
Molecular FormulaC40H58N8O4S2
Molecular Weight779.09 g/mol
Exact Mass778.40
IUPAC Name1-N,3-N-bis[3-(4-aminobutanoylamino)-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide
SMILESCC(C)(C)c1cc(NC(=O)CCCN)c(SCCN)c(NC(=O)c2cccc(C(=O)Nc3cc(C(C)(C)C)cc(NC(=O)CCCN)c3SCCN)c2)c1
InChIInChI=1S/C40H58N8O4S2/c1-39(2,3)27-21-29(45-33(49)12-8-14-41)35(53-18-16-43)31(23-27)47-37(51)25-10-7-11-26(20-25)38(52)48-32-24-28(40(4,5)6)22-30(36(32)54-19-17-44)46-34(50)13-9-15-42/h7,10-11,20-24H,8-9,12-19,41-44H2,1-6H3,(H,45,49)(H,46,50)(H,47,51)(H,48,52)
InChIKeyHWNONSWQPAFYGJ-UHFFFAOYSA-N
XLogP6.24
TPSA220.48 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500779.09
LogP ≤ 56.24
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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Related Compounds

1-N-[3-(4-aminobutanoylamino)-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-3-N-[3-(2-aminoethylsulfanyl)-7,7-dimethyl-4-[4-(methylideneamino)butanoylamino]octa-2,4-dien-2-yl]benzene-1,3-dicarboxamide
CID 72555431
4,6-bis(2-aminoethoxy)-1-N,3-N-bis[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(diaminomethylideneamino)phenyl]benzene-1,3-dicarboxamide;1-N,3-N-bis[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide
CID 158819107
6-N-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-4-N-[2-(2-aminoethylsulfanyl)-3-(5-aminopentanoylamino)-5-tert-butylphenyl]pyrimidine-4,6-dicarboxamide
CID 11845496
1-N,3-N-bis[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-4,6-bis(2-aminoethoxy)benzene-1,3-dicarboxamide;1-N,3-N-bis[3-[[4-amino-2-(5-aminopentoxy)benzoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide;1-N,3-N-bis[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide;1-N,3-N-bis[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide
CID 160922621
N-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-3-[2-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]acetyl]benzamide
CID 121371677
tert-butyl N-[2-[2-[2-[5-(diaminomethylideneamino)pentanoylamino]-6-[[3-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethylsulfanyl]-5-(trifluoromethyl)phenyl]carbamoyl]benzoyl]amino]-4-(trifluoromethyl)phenyl]sulfanylethylamino]-2-oxoethyl]carbamate
CID 89083198
5-(2-aminoethoxy)-1-N,3-N-bis[2-(2-aminoethylsulfanyl)-3-[(2-amino-3-phenylpropanoyl)amino]-5-tert-butylphenyl]benzene-1,3-dicarboxamide
CID 72823702
N-[2-(4-aminobutanoylamino)phenyl]-4-methylbenzamide
CID 39192976
4-amino-N-(2-tert-butylphenyl)butanamide;hydrochloride
CID 119164498
4-[2-[2-(2-aminoethylsulfanyl)-3-(8-amino-8-imino-2-oxooctyl)-5-(trifluoromethyl)phenyl]acetyl]-N-[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]benzamide
CID 58359439
N-[3-(4-aminobutanoylamino)-4-methylphenyl]benzamide
CID 39193375
4-N,6-N-bis[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]pyrimidine-4,6-dicarboxamide
CID 44632622

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[3-(4-aminobutanoylamino)-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis[3-(4-aminobutanoylamino)-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide (CID 11216505) is 1-N,3-N-bis[3-(4-aminobutanoylamino)-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis[3-(4-aminobutanoylamino)-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis[3-(4-aminobutanoylamino)-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide is CC(C)(C)c1cc(NC(=O)CCCN)c(SCCN)c(NC(=O)c2cccc(C(=O)Nc3cc(C(C)(C)C)cc(NC(=O)CCCN)c3SCCN)c2)c1.
What is the InChIKey of 1-N,3-N-bis[3-(4-aminobutanoylamino)-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide?
The InChIKey is HWNONSWQPAFYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H58N8O4S2/c1-39(2,3)27-21-29(45-33(49)12-8-14-41)35(53-18-16-43)31(23-27)47-37(51)25-10-7-11-26(20-25)38(52)48-32-24-28(40(4,5)6)22-30(36(32)54-19-17-44)46-34(50)13-9-15-42/h7,10-11,20-24H,8-9,12-19,41-44H2,1-6H3,(H,45,49)(H,46,50)(H,47,51)(H,48,52).
What are the key properties of 1-N,3-N-bis[3-(4-aminobutanoylamino)-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide?
1-N,3-N-bis[3-(4-aminobutanoylamino)-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide has a molecular weight of 779.09 g/mol, XLogP of 6.24, 18 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis[3-(4-aminobutanoylamino)-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 11216505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).