[(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-yl] (2R)-2-amino-5-oxo-5-piperidin-1-ylpentanoate

C28H40N4O4 — CID 140519254

IUPAC[(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-yl] (2R)-2-amino-5-oxo-5-piperidin-1-ylpentanoate
SMILESCOc1cccc(CNC[C@@H](OC(=O)[C@H](N)CCC(=O)N2CCCCC2)[C@@H](N)Cc2ccccc2)c1
InChIInChI=1S/C28H40N4O4/c1-35-23-12-8-11-22(17-23)19-31-20-26(25(30)18-21-9-4-2-5-10-21)36-28(34)24(29)13-14-27(33)32-15-6-3-7-16-32/h2,4-5,8-12,17,24-26,31H,3,6-7,13-16,18-20,29-30H2,1H3/t24-,25+,26-/m1/s1
InChIKeyWJMSIMIQSIGXIT-UODIDJSMSA-N
MW496.65 g/mol
LogP2.39
Rot. Bonds13

About [(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-yl] (2R)-2-amino-5-oxo-5-piperidin-1-ylpentanoate

[(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-yl] (2R)-2-amino-5-oxo-5-piperidin-1-ylpentanoate (PubChem CID 140519254) has the molecular formula C28H40N4O4 and a molecular weight of 496.65 g/mol. Its IUPAC name is [(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-yl] (2R)-2-amino-5-oxo-5-piperidin-1-ylpentanoate.

Molecular Properties

Compound Name[(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-yl] (2R)-2-amino-5-oxo-5-piperidin-1-ylpentanoate
PubChem CID140519254
Molecular FormulaC28H40N4O4
Molecular Weight496.65 g/mol
Exact Mass496.30
IUPAC Name[(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-yl] (2R)-2-amino-5-oxo-5-piperidin-1-ylpentanoate
SMILESCOc1cccc(CNC[C@@H](OC(=O)[C@H](N)CCC(=O)N2CCCCC2)[C@@H](N)Cc2ccccc2)c1
InChIInChI=1S/C28H40N4O4/c1-35-23-12-8-11-22(17-23)19-31-20-26(25(30)18-21-9-4-2-5-10-21)36-28(34)24(29)13-14-27(33)32-15-6-3-7-16-32/h2,4-5,8-12,17,24-26,31H,3,6-7,13-16,18-20,29-30H2,1H3/t24-,25+,26-/m1/s1
InChIKeyWJMSIMIQSIGXIT-UODIDJSMSA-N
XLogP2.39
TPSA119.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.65
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[(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
ethyl 3-[[(2R)-1-[[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxo-5-piperidin-1-ylpentan-2-yl]amino]-3-oxopropanoate;hydrochloride
CID 69419919
benzyl N-[(2R)-1-[[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxo-5-piperidin-1-ylpentan-2-yl]carbamate;hydrochloride
CID 68607751
[(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-yl] 3-heptan-4-ylsulfanylpropanoate;hydrochloride
CID 69321148
methyl 4-[[(2R)-1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxo-5-piperidin-1-ylpentan-2-yl]amino]-4-oxobutanoate;hydrochloride
CID 68608360
methyl 5-[[(2R)-1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxo-5-piperidin-1-ylpentan-2-yl]amino]-5-oxopentanoate
CID 58759967
N-[2-hydroxy-3-[(3-methoxyphenyl)methylamino]propyl]-5-oxo-5-piperidin-1-ylpentanamide
CID 142241817
[(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-yl] 4-amino-2-(3-methylbutylsulfonylmethyl)-4-oxobutanoate
CID 69318333
3-[2-(3-methoxyphenyl)ethylamino]-1-piperidin-1-ylpropan-1-one
CID 109013797
5-(3-methoxyphenyl)-1-piperidin-1-ylpentan-1-one
CID 56974731
[(2R,3S)-3-amino-4-(4-hydroxyphenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 5-(dipropylamino)-5-oxopentanoate
CID 69323263
methyl 4-hydroxy-5-[(3-methoxyphenyl)methylamino]pentanoate
CID 115123590

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-yl] (2R)-2-amino-5-oxo-5-piperidin-1-ylpentanoate?
The IUPAC name of [(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-yl] (2R)-2-amino-5-oxo-5-piperidin-1-ylpentanoate (CID 140519254) is [(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-yl] (2R)-2-amino-5-oxo-5-piperidin-1-ylpentanoate.
What is the SMILES notation for [(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-yl] (2R)-2-amino-5-oxo-5-piperidin-1-ylpentanoate?
The canonical SMILES for [(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-yl] (2R)-2-amino-5-oxo-5-piperidin-1-ylpentanoate is COc1cccc(CNC[C@@H](OC(=O)[C@H](N)CCC(=O)N2CCCCC2)[C@@H](N)Cc2ccccc2)c1.
What is the InChIKey of [(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-yl] (2R)-2-amino-5-oxo-5-piperidin-1-ylpentanoate?
The InChIKey is WJMSIMIQSIGXIT-UODIDJSMSA-N. The full InChI is InChI=1S/C28H40N4O4/c1-35-23-12-8-11-22(17-23)19-31-20-26(25(30)18-21-9-4-2-5-10-21)36-28(34)24(29)13-14-27(33)32-15-6-3-7-16-32/h2,4-5,8-12,17,24-26,31H,3,6-7,13-16,18-20,29-30H2,1H3/t24-,25+,26-/m1/s1.
What are the key properties of [(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-yl] (2R)-2-amino-5-oxo-5-piperidin-1-ylpentanoate?
[(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-yl] (2R)-2-amino-5-oxo-5-piperidin-1-ylpentanoate has a molecular weight of 496.65 g/mol, XLogP of 2.39, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-yl] (2R)-2-amino-5-oxo-5-piperidin-1-ylpentanoate is sourced from PubChem (CID 140519254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).