[(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-yl] 4-amino-2-(3-methylbutylsulfonylmethyl)-4-oxobutanoate

C28H41N3O6S — CID 69318333

IUPAC[(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-yl] 4-amino-2-(3-methylbutylsulfonylmethyl)-4-oxobutanoate
SMILESCOc1cccc(CNC[C@@H](OC(=O)C(CC(N)=O)CS(=O)(=O)CCC(C)C)[C@@H](N)Cc2ccccc2)c1
InChIInChI=1S/C28H41N3O6S/c1-20(2)12-13-38(34,35)19-23(16-27(30)32)28(33)37-26(25(29)15-21-8-5-4-6-9-21)18-31-17-22-10-7-11-24(14-22)36-3/h4-11,14,20,23,25-26,31H,12-13,15-19,29H2,1-3H3,(H2,30,32)/t23?,25-,26+/m0/s1
InChIKeyCFMRNOFOCXDAHF-MIGGUSAYSA-N
MW547.72 g/mol
LogP2.22
Rot. Bonds17

About [(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-yl] 4-amino-2-(3-methylbutylsulfonylmethyl)-4-oxobutanoate

[(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-yl] 4-amino-2-(3-methylbutylsulfonylmethyl)-4-oxobutanoate (PubChem CID 69318333) has the molecular formula C28H41N3O6S and a molecular weight of 547.72 g/mol. Its IUPAC name is [(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-yl] 4-amino-2-(3-methylbutylsulfonylmethyl)-4-oxobutanoate.

Molecular Properties

Compound Name[(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-yl] 4-amino-2-(3-methylbutylsulfonylmethyl)-4-oxobutanoate
PubChem CID69318333
Molecular FormulaC28H41N3O6S
Molecular Weight547.72 g/mol
Exact Mass547.27
IUPAC Name[(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-yl] 4-amino-2-(3-methylbutylsulfonylmethyl)-4-oxobutanoate
SMILESCOc1cccc(CNC[C@@H](OC(=O)C(CC(N)=O)CS(=O)(=O)CCC(C)C)[C@@H](N)Cc2ccccc2)c1
InChIInChI=1S/C28H41N3O6S/c1-20(2)12-13-38(34,35)19-23(16-27(30)32)28(33)37-26(25(29)15-21-8-5-4-6-9-21)18-31-17-22-10-7-11-24(14-22)36-3/h4-11,14,20,23,25-26,31H,12-13,15-19,29H2,1-3H3,(H2,30,32)/t23?,25-,26+/m0/s1
InChIKeyCFMRNOFOCXDAHF-MIGGUSAYSA-N
XLogP2.22
TPSA150.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.72
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-methyl-3-(3-methylbutylsulfonyl)propanamide
CID 173096990
[(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-yl] (2R)-2-amino-5-oxo-5-piperidin-1-ylpentanoate
CID 140519254
[(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-yl] 3-heptan-4-ylsulfanylpropanoate;hydrochloride
CID 69321148
N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-hydroxy-N-[(3-methoxyphenyl)methyl]-3-(3-methylbutylsulfonyl)propanamide
CID 69318902
(2S)-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]-2-methyl-3-(3-methylbutylsulfonyl)propanamide
CID 173159390
(2S)-2-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-(3-methylbutylsulfonyl)amino]-4-methylsulfanylbutanamide
CID 69494963
2-(acetylsulfonylmethyl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-7-methyloctanamide
CID 59095992
[(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-yl] (2R)-2-[(4-methoxy-4-oxobutanoyl)amino]-5-oxo-5-piperidin-1-ylpentanoate
CID 69322277
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-(3-methylbutylsulfonyl)propanoate
CID 58998859
methyl 3-[1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-4-(3-methylbutylsulfonyl)-1-oxobutan-2-yl]oxybenzoate;hydrochloride
CID 68610050
tert-butyl N-[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamate
CID 69420820
[(2R,3S)-3-amino-4-(3-fluoro-5-hydroxyphenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 3-(dipropylsulfamoyl)propanoate;hydrochloride
CID 158190047

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-yl] 4-amino-2-(3-methylbutylsulfonylmethyl)-4-oxobutanoate?
The IUPAC name of [(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-yl] 4-amino-2-(3-methylbutylsulfonylmethyl)-4-oxobutanoate (CID 69318333) is [(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-yl] 4-amino-2-(3-methylbutylsulfonylmethyl)-4-oxobutanoate.
What is the SMILES notation for [(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-yl] 4-amino-2-(3-methylbutylsulfonylmethyl)-4-oxobutanoate?
The canonical SMILES for [(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-yl] 4-amino-2-(3-methylbutylsulfonylmethyl)-4-oxobutanoate is COc1cccc(CNC[C@@H](OC(=O)C(CC(N)=O)CS(=O)(=O)CCC(C)C)[C@@H](N)Cc2ccccc2)c1.
What is the InChIKey of [(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-yl] 4-amino-2-(3-methylbutylsulfonylmethyl)-4-oxobutanoate?
The InChIKey is CFMRNOFOCXDAHF-MIGGUSAYSA-N. The full InChI is InChI=1S/C28H41N3O6S/c1-20(2)12-13-38(34,35)19-23(16-27(30)32)28(33)37-26(25(29)15-21-8-5-4-6-9-21)18-31-17-22-10-7-11-24(14-22)36-3/h4-11,14,20,23,25-26,31H,12-13,15-19,29H2,1-3H3,(H2,30,32)/t23?,25-,26+/m0/s1.
What are the key properties of [(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-yl] 4-amino-2-(3-methylbutylsulfonylmethyl)-4-oxobutanoate?
[(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-yl] 4-amino-2-(3-methylbutylsulfonylmethyl)-4-oxobutanoate has a molecular weight of 547.72 g/mol, XLogP of 2.22, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-yl] 4-amino-2-(3-methylbutylsulfonylmethyl)-4-oxobutanoate is sourced from PubChem (CID 69318333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).