propan-2-yl (2S)-2-[[(2R)-2-(3-cyclopentylpropanoylamino)-3-methylbutanoyl]amino]-3-phenylpropanoate

C25H38N2O4 — CID 7405142

IUPACpropan-2-yl (2S)-2-[[(2R)-2-(3-cyclopentylpropanoylamino)-3-methylbutanoyl]amino]-3-phenylpropanoate
SMILESCC(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)CCC1CCCC1)C(C)C
InChIInChI=1S/C25H38N2O4/c1-17(2)23(27-22(28)15-14-19-10-8-9-11-19)24(29)26-21(25(30)31-18(3)4)16-20-12-6-5-7-13-20/h5-7,12-13,17-19,21,23H,8-11,14-16H2,1-4H3,(H,26,29)(H,27,28)/t21-,23+/m0/s1
InChIKeyOBBBOFWGCPCBML-JTHBVZDNSA-N
MW430.59 g/mol
LogP3.78
Rot. Bonds11

About propan-2-yl (2S)-2-[[(2R)-2-(3-cyclopentylpropanoylamino)-3-methylbutanoyl]amino]-3-phenylpropanoate

propan-2-yl (2S)-2-[[(2R)-2-(3-cyclopentylpropanoylamino)-3-methylbutanoyl]amino]-3-phenylpropanoate (PubChem CID 7405142) has the molecular formula C25H38N2O4 and a molecular weight of 430.59 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[(2R)-2-(3-cyclopentylpropanoylamino)-3-methylbutanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[(2R)-2-(3-cyclopentylpropanoylamino)-3-methylbutanoyl]amino]-3-phenylpropanoate
PubChem CID7405142
Molecular FormulaC25H38N2O4
Molecular Weight430.59 g/mol
Exact Mass430.28
IUPAC Namepropan-2-yl (2S)-2-[[(2R)-2-(3-cyclopentylpropanoylamino)-3-methylbutanoyl]amino]-3-phenylpropanoate
SMILESCC(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)CCC1CCCC1)C(C)C
InChIInChI=1S/C25H38N2O4/c1-17(2)23(27-22(28)15-14-19-10-8-9-11-19)24(29)26-21(25(30)31-18(3)4)16-20-12-6-5-7-13-20/h5-7,12-13,17-19,21,23H,8-11,14-16H2,1-4H3,(H,26,29)(H,27,28)/t21-,23+/m0/s1
InChIKeyOBBBOFWGCPCBML-JTHBVZDNSA-N
XLogP3.78
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze propan-2-yl (2S)-2-[[(2R)-2-(3-cyclopentylpropanoylamino)-3-methylbutanoyl]amino]-3-phenylpropanoate 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

methyl (3S)-3-[[(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoate
CID 24906121
3-[[(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid
CID 24901427
propan-2-yl 2-[[3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoyl]amino]-3-phenylpropanoate
CID 5162329
[(1S)-1-cyclohexylethyl] (2S)-2-acetamido-3-phenylpropanoate
CID 90680452
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 18492623
methyl 6-[[(2S)-1-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate
CID 56836775
(2S)-2-[[(2S)-3-methyl-2-(octanoylamino)butanoyl]amino]-3-phenylpropanoic acid
CID 139697253
benzyl (2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 131710410
methyl 8-[[(2S)-1-[[4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoate
CID 56836851
propan-2-yl (2S)-2-(methylamino)-3-phenylpropanoate
CID 54240932
propan-2-yl 2-(chloroamino)-3-phenylpropanoate
CID 174436263
(2S)-2-(3-cyclobutylpropanoylamino)-3-methylbutanoic acid
CID 119360684

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[(2R)-2-(3-cyclopentylpropanoylamino)-3-methylbutanoyl]amino]-3-phenylpropanoate?
The IUPAC name of propan-2-yl (2S)-2-[[(2R)-2-(3-cyclopentylpropanoylamino)-3-methylbutanoyl]amino]-3-phenylpropanoate (CID 7405142) is propan-2-yl (2S)-2-[[(2R)-2-(3-cyclopentylpropanoylamino)-3-methylbutanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[(2R)-2-(3-cyclopentylpropanoylamino)-3-methylbutanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[(2R)-2-(3-cyclopentylpropanoylamino)-3-methylbutanoyl]amino]-3-phenylpropanoate is CC(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)CCC1CCCC1)C(C)C.
What is the InChIKey of propan-2-yl (2S)-2-[[(2R)-2-(3-cyclopentylpropanoylamino)-3-methylbutanoyl]amino]-3-phenylpropanoate?
The InChIKey is OBBBOFWGCPCBML-JTHBVZDNSA-N. The full InChI is InChI=1S/C25H38N2O4/c1-17(2)23(27-22(28)15-14-19-10-8-9-11-19)24(29)26-21(25(30)31-18(3)4)16-20-12-6-5-7-13-20/h5-7,12-13,17-19,21,23H,8-11,14-16H2,1-4H3,(H,26,29)(H,27,28)/t21-,23+/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[(2R)-2-(3-cyclopentylpropanoylamino)-3-methylbutanoyl]amino]-3-phenylpropanoate?
propan-2-yl (2S)-2-[[(2R)-2-(3-cyclopentylpropanoylamino)-3-methylbutanoyl]amino]-3-phenylpropanoate has a molecular weight of 430.59 g/mol, XLogP of 3.78, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[(2R)-2-(3-cyclopentylpropanoylamino)-3-methylbutanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 7405142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).