(3S)-3-amino-1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-[(3S)-3-amino-2-oxo-4-phenylbutyl]-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-4-phenylbutan-2-one

C54H66N4O4S2 — CID 158292925

IUPAC(3S)-3-amino-1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-[(3S)-3-amino-2-oxo-4-phenylbutyl]-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-4-phenylbutan-2-one
SMILESCC(C)(C)c1cc(CC(=O)c2cccc(C(=O)Cc3cc(C(C)(C)C)cc(CC(=O)[C@@H](N)Cc4ccccc4)c3SCCN)c2)c(SCCN)c(CC(=O)[C@@H](N)Cc2ccccc2)c1
InChIInChI=1S/C54H66N4O4S2/c1-53(2,3)43-27-39(51(63-22-20-55)41(29-43)33-49(61)45(57)24-35-14-9-7-10-15-35)31-47(59)37-18-13-19-38(26-37)48(60)32-40-28-44(54(4,5)6)30-42(52(40)64-23-21-56)34-50(62)46(58)25-36-16-11-8-12-17-36/h7-19,26-30,45-46H,20-25,31-34,55-58H2,1-6H3/t45-,46-/m0/s1
InChIKeyXNMAFAMPRGDABC-ZYBCLOSLSA-N
MW899.28 g/mol
LogP8.60
Rot. Bonds22

About (3S)-3-amino-1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-[(3S)-3-amino-2-oxo-4-phenylbutyl]-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-4-phenylbutan-2-one

(3S)-3-amino-1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-[(3S)-3-amino-2-oxo-4-phenylbutyl]-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-4-phenylbutan-2-one (PubChem CID 158292925) has the molecular formula C54H66N4O4S2 and a molecular weight of 899.28 g/mol. Its IUPAC name is (3S)-3-amino-1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-[(3S)-3-amino-2-oxo-4-phenylbutyl]-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-4-phenylbutan-2-one.

Molecular Properties

Compound Name(3S)-3-amino-1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-[(3S)-3-amino-2-oxo-4-phenylbutyl]-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-4-phenylbutan-2-one
PubChem CID158292925
Molecular FormulaC54H66N4O4S2
Molecular Weight899.28 g/mol
Exact Mass898.45
IUPAC Name(3S)-3-amino-1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-[(3S)-3-amino-2-oxo-4-phenylbutyl]-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-4-phenylbutan-2-one
SMILESCC(C)(C)c1cc(CC(=O)c2cccc(C(=O)Cc3cc(C(C)(C)C)cc(CC(=O)[C@@H](N)Cc4ccccc4)c3SCCN)c2)c(SCCN)c(CC(=O)[C@@H](N)Cc2ccccc2)c1
InChIInChI=1S/C54H66N4O4S2/c1-53(2,3)43-27-39(51(63-22-20-55)41(29-43)33-49(61)45(57)24-35-14-9-7-10-15-35)31-47(59)37-18-13-19-38(26-37)48(60)32-40-28-44(54(4,5)6)30-42(52(40)64-23-21-56)34-50(62)46(58)25-36-16-11-8-12-17-36/h7-19,26-30,45-46H,20-25,31-34,55-58H2,1-6H3/t45-,46-/m0/s1
InChIKeyXNMAFAMPRGDABC-ZYBCLOSLSA-N
XLogP8.60
TPSA172.36 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.28
LogP ≤ 58.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (3S)-3-amino-1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-[(3S)-3-amino-2-oxo-4-phenylbutyl]-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-4-phenylbutan-2-one with MolForge

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Related Compounds

1,8-Bis[[4-(2-aminoheptan-4-yl)phenyl]sulfanyl]anthracene-9,10-dione
CID 57239076
1,8-Bis[[4-(2-aminoheptyl)phenyl]sulfanyl]anthracene-9,10-dione
CID 70369573
(Z,5Z)-4-(2-aminoethylsulfanyl)-1-[3-[2-[2-(2-aminoethylsulfanyl)-3-(5-amino-2-oxopentyl)-5-tert-butylphenyl]acetyl]phenyl]-5-(3,3-dimethylbutylidene)-3-methyl-10-(methylideneamino)dec-3-ene-1,7-dione
CID 157184353
2-[(4S)-4-amino-6-[3-[2-[3-[2-[3-[(3S)-3-amino-6-(diaminomethylideneamino)-2-oxohexyl]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-5-oxohexyl]guanidine
CID 157938558
6-Amino-1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-(6-amino-2-oxohexyl)-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]hexan-2-one;8-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-(8-amino-8-imino-2-oxooctyl)-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-7-oxooctanimidamide;8-[3-[2-[3-[2-[3-(8-amino-8-imino-2-oxooctyl)-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]-7-oxooctanimidamide
CID 159716070
(Z,5Z)-4-(2-aminoethylsulfanyl)-1-[3-[2-[3-(5-amino-2-oxopentyl)-2-(3-aminopropylsulfanyl)-5-tert-butylphenyl]acetyl]phenyl]-5-(3,3-dimethylbutylidene)-10-(ethenylamino)-3-methyldec-3-ene-1,7-dione
CID 159834216
CID 161231079
CID 161231079
2-[(4S)-4-amino-6-[3-[2-[3-[(E,8S)-8-amino-4-(2-aminoethylsulfanyl)-11-(diaminomethylideneamino)-5-[(E)-3,3-dimethylbut-1-enyl]-3-methylidene-7-oxoundec-4-enyl]phenyl]-2-oxoethyl]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-5-oxohexyl]guanidine;ethane;ethene;hydrate
CID 162078270
(2S)-2-amino-1-[4-[4-[(2S)-2-amino-3,3-diphenylpropanoyl]phenyl]sulfanylphenyl]-3,3-diphenylpropan-1-one
CID 172789923
5-Amino-1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-(5-amino-2-oxopentyl)-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]pentan-2-one
CID 157177683
2-[2-(2-Aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(2-oxo-2-piperidin-4-ylethyl)phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-1-piperidin-4-ylethanone
CID 157177684
(3S)-3,7-diamino-1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[(3S)-3,7-diamino-2-oxoheptyl]phenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]heptan-2-one
CID 157177685

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-[(3S)-3-amino-2-oxo-4-phenylbutyl]-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-4-phenylbutan-2-one?
The IUPAC name of (3S)-3-amino-1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-[(3S)-3-amino-2-oxo-4-phenylbutyl]-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-4-phenylbutan-2-one (CID 158292925) is (3S)-3-amino-1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-[(3S)-3-amino-2-oxo-4-phenylbutyl]-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-4-phenylbutan-2-one.
What is the SMILES notation for (3S)-3-amino-1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-[(3S)-3-amino-2-oxo-4-phenylbutyl]-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-4-phenylbutan-2-one?
The canonical SMILES for (3S)-3-amino-1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-[(3S)-3-amino-2-oxo-4-phenylbutyl]-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-4-phenylbutan-2-one is CC(C)(C)c1cc(CC(=O)c2cccc(C(=O)Cc3cc(C(C)(C)C)cc(CC(=O)[C@@H](N)Cc4ccccc4)c3SCCN)c2)c(SCCN)c(CC(=O)[C@@H](N)Cc2ccccc2)c1.
What is the InChIKey of (3S)-3-amino-1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-[(3S)-3-amino-2-oxo-4-phenylbutyl]-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-4-phenylbutan-2-one?
The InChIKey is XNMAFAMPRGDABC-ZYBCLOSLSA-N. The full InChI is InChI=1S/C54H66N4O4S2/c1-53(2,3)43-27-39(51(63-22-20-55)41(29-43)33-49(61)45(57)24-35-14-9-7-10-15-35)31-47(59)37-18-13-19-38(26-37)48(60)32-40-28-44(54(4,5)6)30-42(52(40)64-23-21-56)34-50(62)46(58)25-36-16-11-8-12-17-36/h7-19,26-30,45-46H,20-25,31-34,55-58H2,1-6H3/t45-,46-/m0/s1.
What are the key properties of (3S)-3-amino-1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-[(3S)-3-amino-2-oxo-4-phenylbutyl]-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-4-phenylbutan-2-one?
(3S)-3-amino-1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-[(3S)-3-amino-2-oxo-4-phenylbutyl]-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-4-phenylbutan-2-one has a molecular weight of 899.28 g/mol, XLogP of 8.60, 22 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-1-[2-(2-aminoethylsulfanyl)-3-[2-[3-[2-[2-(2-aminoethylsulfanyl)-3-[(3S)-3-amino-2-oxo-4-phenylbutyl]-5-tert-butylphenyl]acetyl]phenyl]-2-oxoethyl]-5-tert-butylphenyl]-4-phenylbutan-2-one is sourced from PubChem (CID 158292925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).