[(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

C33H46N4O7 — CID 69322277

IUPAC[(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
SMILESCOC(=O)CCC(=O)N[C@H](CCC(=O)N1CCCCC1)C(=O)O[C@H](CNCc1cccc(OC)c1)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C33H46N4O7/c1-42-26-13-9-12-25(20-26)22-35-23-29(27(34)21-24-10-5-3-6-11-24)44-33(41)28(36-30(38)15-17-32(40)43-2)14-16-31(39)37-18-7-4-8-19-37/h3,5-6,9-13,20,27-29,35H,4,7-8,14-19,21-23,34H2,1-2H3,(H,36,38)/t27-,28+,29+/m0/s1
InChIKeyFCXIKGNLZYSNKU-ZGIBFIJWSA-N
MW610.75 g/mol
LogP2.50
Rot. Bonds17

About [(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

[(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 (PubChem CID 69322277) has the molecular formula C33H46N4O7 and a molecular weight of 610.75 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID69322277
Molecular FormulaC33H46N4O7
Molecular Weight610.75 g/mol
Exact Mass610.34
IUPAC Name[(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
SMILESCOC(=O)CCC(=O)N[C@H](CCC(=O)N1CCCCC1)C(=O)O[C@H](CNCc1cccc(OC)c1)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C33H46N4O7/c1-42-26-13-9-12-25(20-26)22-35-23-29(27(34)21-24-10-5-3-6-11-24)44-33(41)28(36-30(38)15-17-32(40)43-2)14-16-31(39)37-18-7-4-8-19-37/h3,5-6,9-13,20,27-29,35H,4,7-8,14-19,21-23,34H2,1-2H3,(H,36,38)/t27-,28+,29+/m0/s1
InChIKeyFCXIKGNLZYSNKU-ZGIBFIJWSA-N
XLogP2.50
TPSA149.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.75
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-yl] (2R)-2-amino-5-oxo-5-piperidin-1-ylpentanoate
CID 140519254
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
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
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
methyl 4-[[(2S)-5-[bis(3-deuteriopropyl)amino]-1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoate
CID 142673269
methyl 4-hydroxy-5-[(3-methoxyphenyl)methylamino]pentanoate
CID 115123590
3-[2-(3-methoxyphenyl)ethylamino]-1-piperidin-1-ylpropan-1-one
CID 109013797
[(2R,3S)-3-amino-4-(4-hydroxyphenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 5-(dipropylamino)-5-oxopentanoate
CID 69323263

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COC(=O)CCC(=O)N[C@H](CCC(=O)N1CCCCC1)C(=O)O[C@H](CNCc1cccc(OC)c1)[C@@H](N)Cc1ccccc1.
What is the InChIKey of [(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?
The InChIKey is FCXIKGNLZYSNKU-ZGIBFIJWSA-N. The full InChI is InChI=1S/C33H46N4O7/c1-42-26-13-9-12-25(20-26)22-35-23-29(27(34)21-24-10-5-3-6-11-24)44-33(41)28(36-30(38)15-17-32(40)43-2)14-16-31(39)37-18-7-4-8-19-37/h3,5-6,9-13,20,27-29,35H,4,7-8,14-19,21-23,34H2,1-2H3,(H,36,38)/t27-,28+,29+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 610.75 g/mol, XLogP of 2.50, 17 rotatable bonds, 3 hydrogen bond donors, and 9 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-[(4-methoxy-4-oxobutanoyl)amino]-5-oxo-5-piperidin-1-ylpentanoate is sourced from PubChem (CID 69322277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).