trans-(1S,2R)-1-amino-N-[(2S)-3-hydroxy-4-oxo-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide

C25H33N3O3 — CID 102461556

IUPACtrans-(1S,2R)-1-amino-N-[(2S)-3-hydroxy-4-oxo-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide
SMILESCC(C)[C@H]1C[C@@]1(N)C(=O)N[C@@H](Cc1ccccc1)C(O)C(=O)NCCc1ccccc1
InChIInChI=1S/C25H33N3O3/c1-17(2)20-16-25(20,26)24(31)28-21(15-19-11-7-4-8-12-19)22(29)23(30)27-14-13-18-9-5-3-6-10-18/h3-12,17,20-22,29H,13-16,26H2,1-2H3,(H,27,30)(H,28,31)/t20-,21+,22?,25+/m1/s1
InChIKeyKLBOORDNCGCGEY-ROABYGFFSA-N
MW423.56 g/mol
LogP1.81
Rot. Bonds10

About trans-(1S,2R)-1-amino-N-[(2S)-3-hydroxy-4-oxo-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide

trans-(1S,2R)-1-amino-N-[(2S)-3-hydroxy-4-oxo-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide (PubChem CID 102461556) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is trans-(1S,2R)-1-amino-N-[(2S)-3-hydroxy-4-oxo-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2R)-1-amino-N-[(2S)-3-hydroxy-4-oxo-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide
PubChem CID102461556
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Nametrans-(1S,2R)-1-amino-N-[(2S)-3-hydroxy-4-oxo-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide
SMILESCC(C)[C@H]1C[C@@]1(N)C(=O)N[C@@H](Cc1ccccc1)C(O)C(=O)NCCc1ccccc1
InChIInChI=1S/C25H33N3O3/c1-17(2)20-16-25(20,26)24(31)28-21(15-19-11-7-4-8-12-19)22(29)23(30)27-14-13-18-9-5-3-6-10-18/h3-12,17,20-22,29H,13-16,26H2,1-2H3,(H,27,30)(H,28,31)/t20-,21+,22?,25+/m1/s1
InChIKeyKLBOORDNCGCGEY-ROABYGFFSA-N
XLogP1.81
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze trans-(1S,2R)-1-amino-N-[(2S)-3-hydroxy-4-oxo-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide with MolForge

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Related Compounds

1-amino-N-[4-(methoxyamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide
CID 145030515
[(2S)-3-hydroxy-4-oxo-1-phenyl-4-(propylamino)butan-2-yl]carbamic acid
CID 90717635
(2R,3S)-3-[[4-(2,5-dimethoxyphenyl)-4-oxobutanoyl]amino]-2-hydroxy-N-[2-(4-methoxyphenyl)ethyl]-4-phenylbutanamide
CID 142702799
(2R,3S)-3-(dibenzylamino)-2-hydroxy-4-phenyl-N-(2-phenylethyl)butanamide
CID 142682853
[(3R)-3-hydroxy-4-(methoxymethylamino)-4-oxo-1-phenylbutan-2-yl]carbamic acid
CID 70204739
(3S)-3-amino-2-hydroxy-4-phenyl-N-(2-phenylethyl)butanamide;2,2,2-trifluoroacetic acid
CID 11849655
(2S)-2-amino-3-phenyl-N-(2-phenylethyl)propanamide;hydrochloride
CID 21308260
2-amino-N-[4-(cyclopropylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-methylbutanamide;hydrochloride
CID 146222527
(4S,5S)-5-[[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-hydroxy-6-phenyl-N-(2-phenylethyl)hexanamide
CID 137482990
[(2S)-3-hydroxy-4-oxo-1-phenyl-4-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid
CID 91315890
[3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl] N-propan-2-ylcarbamate
CID 57157051
methyl 2-[[(3S)-2-hydroxy-4-phenyl-3-[(2-phenylacetyl)amino]butanoyl]amino]acetate
CID 101052198

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-1-amino-N-[(2S)-3-hydroxy-4-oxo-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2R)-1-amino-N-[(2S)-3-hydroxy-4-oxo-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide (CID 102461556) is trans-(1S,2R)-1-amino-N-[(2S)-3-hydroxy-4-oxo-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2R)-1-amino-N-[(2S)-3-hydroxy-4-oxo-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2R)-1-amino-N-[(2S)-3-hydroxy-4-oxo-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide is CC(C)[C@H]1C[C@@]1(N)C(=O)N[C@@H](Cc1ccccc1)C(O)C(=O)NCCc1ccccc1.
What is the InChIKey of trans-(1S,2R)-1-amino-N-[(2S)-3-hydroxy-4-oxo-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide?
The InChIKey is KLBOORDNCGCGEY-ROABYGFFSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-17(2)20-16-25(20,26)24(31)28-21(15-19-11-7-4-8-12-19)22(29)23(30)27-14-13-18-9-5-3-6-10-18/h3-12,17,20-22,29H,13-16,26H2,1-2H3,(H,27,30)(H,28,31)/t20-,21+,22?,25+/m1/s1.
What are the key properties of trans-(1S,2R)-1-amino-N-[(2S)-3-hydroxy-4-oxo-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide?
trans-(1S,2R)-1-amino-N-[(2S)-3-hydroxy-4-oxo-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide has a molecular weight of 423.56 g/mol, XLogP of 1.81, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-1-amino-N-[(2S)-3-hydroxy-4-oxo-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 102461556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).