methyl (3S)-3-[[(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoate

C26H38N2O5 — CID 24906121

IUPACmethyl (3S)-3-[[(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoate
SMILESCOC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CCC1CCCCC1
InChIInChI=1S/C26H38N2O5/c1-18(2)16-22(27-23(29)15-14-19-10-6-4-7-11-19)25(31)28-21(24(30)26(32)33-3)17-20-12-8-5-9-13-20/h5,8-9,12-13,18-19,21-22H,4,6-7,10-11,14-17H2,1-3H3,(H,27,29)(H,28,31)/t21-,22-/m0/s1
InChIKeyPBHHRZWVZDTWDB-VXKWHMMOSA-N
MW458.60 g/mol
LogP3.35
Rot. Bonds12

About methyl (3S)-3-[[(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoate

methyl (3S)-3-[[(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoate (PubChem CID 24906121) has the molecular formula C26H38N2O5 and a molecular weight of 458.60 g/mol. Its IUPAC name is methyl (3S)-3-[[(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[[(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoate
PubChem CID24906121
Molecular FormulaC26H38N2O5
Molecular Weight458.60 g/mol
Exact Mass458.28
IUPAC Namemethyl (3S)-3-[[(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoate
SMILESCOC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CCC1CCCCC1
InChIInChI=1S/C26H38N2O5/c1-18(2)16-22(27-23(29)15-14-19-10-6-4-7-11-19)25(31)28-21(24(30)26(32)33-3)17-20-12-8-5-9-13-20/h5,8-9,12-13,18-19,21-22H,4,6-7,10-11,14-17H2,1-3H3,(H,27,29)(H,28,31)/t21-,22-/m0/s1
InChIKeyPBHHRZWVZDTWDB-VXKWHMMOSA-N
XLogP3.35
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze methyl (3S)-3-[[(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

3-[[(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid
CID 24901427
methyl 3-[[(2S)-2-[(2,2-diphenylacetyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoate
CID 24901430
propan-2-yl (2S)-2-[[(2R)-2-(3-cyclopentylpropanoylamino)-3-methylbutanoyl]amino]-3-phenylpropanoate
CID 7405142
(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoic acid
CID 10539933
methyl 2-(3-cyclopentylpropanoylamino)-4-methylpentanoate
CID 531445
tert-butyl N-[(2S)-1-[[(2S)-4-[bis(2-cyclohexylethoxy)phosphoryloxy]-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 57137896
benzyl (4S)-4-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-2,3-dioxo-5-phenylpentanoate
CID 90663135
(3S)-3-(3-cyclohexylpropylamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 101199390
(2S)-2-[[(2S)-2-[3-(2,3-dihydro-1-benzofuran-2-yl)propanoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 70369136
(4S)-4-(3-cyclopentylpropanoylamino)-5-[[(2S)-1-[[(2R)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 507527
methyl (2S)-2-[[(2S)-2-[[(2S)-2-(3-iodopropanoylamino)-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 89339322
(2S)-2-[3-(oxan-4-yl)propanoylamino]-3-phenylpropanoic acid
CID 119366510

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoate?
The IUPAC name of methyl (3S)-3-[[(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoate (CID 24906121) is methyl (3S)-3-[[(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoate.
What is the SMILES notation for methyl (3S)-3-[[(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoate?
The canonical SMILES for methyl (3S)-3-[[(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoate is COC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CCC1CCCCC1.
What is the InChIKey of methyl (3S)-3-[[(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoate?
The InChIKey is PBHHRZWVZDTWDB-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H38N2O5/c1-18(2)16-22(27-23(29)15-14-19-10-6-4-7-11-19)25(31)28-21(24(30)26(32)33-3)17-20-12-8-5-9-13-20/h5,8-9,12-13,18-19,21-22H,4,6-7,10-11,14-17H2,1-3H3,(H,27,29)(H,28,31)/t21-,22-/m0/s1.
What are the key properties of methyl (3S)-3-[[(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoate?
methyl (3S)-3-[[(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoate has a molecular weight of 458.60 g/mol, XLogP of 3.35, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[[(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoate is sourced from PubChem (CID 24906121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).