methyl 2-[[2-amino-4-methyl-2-(5-phenylpentanoylamino)pentanoyl]amino]-3-phenylpropanoate

C27H37N3O4 — CID 175007350

IUPACmethyl 2-[[2-amino-4-methyl-2-(5-phenylpentanoylamino)pentanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)C(N)(CC(C)C)NC(=O)CCCCc1ccccc1
InChIInChI=1S/C27H37N3O4/c1-20(2)19-27(28,30-24(31)17-11-10-14-21-12-6-4-7-13-21)26(33)29-23(25(32)34-3)18-22-15-8-5-9-16-22/h4-9,12-13,15-16,20,23H,10-11,14,17-19,28H2,1-3H3,(H,29,33)(H,30,31)
InChIKeyNLRRXDSQUPKILY-UHFFFAOYSA-N
MW467.61 g/mol
LogP3.12
Rot. Bonds13

About methyl 2-[[2-amino-4-methyl-2-(5-phenylpentanoylamino)pentanoyl]amino]-3-phenylpropanoate

methyl 2-[[2-amino-4-methyl-2-(5-phenylpentanoylamino)pentanoyl]amino]-3-phenylpropanoate (PubChem CID 175007350) has the molecular formula C27H37N3O4 and a molecular weight of 467.61 g/mol. Its IUPAC name is methyl 2-[[2-amino-4-methyl-2-(5-phenylpentanoylamino)pentanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[2-amino-4-methyl-2-(5-phenylpentanoylamino)pentanoyl]amino]-3-phenylpropanoate
PubChem CID175007350
Molecular FormulaC27H37N3O4
Molecular Weight467.61 g/mol
Exact Mass467.28
IUPAC Namemethyl 2-[[2-amino-4-methyl-2-(5-phenylpentanoylamino)pentanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)C(N)(CC(C)C)NC(=O)CCCCc1ccccc1
InChIInChI=1S/C27H37N3O4/c1-20(2)19-27(28,30-24(31)17-11-10-14-21-12-6-4-7-13-21)26(33)29-23(25(32)34-3)18-22-15-8-5-9-16-22/h4-9,12-13,15-16,20,23H,10-11,14,17-19,28H2,1-3H3,(H,29,33)(H,30,31)
InChIKeyNLRRXDSQUPKILY-UHFFFAOYSA-N
XLogP3.12
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 2-[[2-amino-4-methyl-2-(5-phenylpentanoylamino)pentanoyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

6-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexanoic acid
CID 163407486
methyl 2-[[3-phenyl-2-(6-phenylhexanoylamino)propanoyl]amino]propanoate
CID 123314292
methyl 2-(5-hydroxypentanoylamino)-3-phenylpropanoate
CID 79198729
methyl 3-phenyl-2-(tetradecanoylamino)propanoate
CID 54789812
methyl 2-(octanoylamino)-3-phenylpropanoate
CID 531518
methyl (2R)-2-(4-hydroxybutanoylamino)-3-phenylpropanoate
CID 170714633
methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-2-(trifluoromethyl)pentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 100935642
methyl (2R)-3-phenyl-2-(5-phenylmethoxypentanoylamino)propanoate
CID 170714052
methyl (2S)-2-[[(2R)-2-amino-4-phenylbutanoyl]amino]-3-phenylpropanoate
CID 10807081
methyl (2S)-2-[[2-benzyl-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]-3-phenylpropanoate
CID 102060954
methyl (2S)-2-(3-methoxypropanoylamino)-3-phenylpropanoate
CID 146266901
methyl 2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoate;hydrochloride
CID 52993176

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-amino-4-methyl-2-(5-phenylpentanoylamino)pentanoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[[2-amino-4-methyl-2-(5-phenylpentanoylamino)pentanoyl]amino]-3-phenylpropanoate (CID 175007350) is methyl 2-[[2-amino-4-methyl-2-(5-phenylpentanoylamino)pentanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[[2-amino-4-methyl-2-(5-phenylpentanoylamino)pentanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[[2-amino-4-methyl-2-(5-phenylpentanoylamino)pentanoyl]amino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NC(=O)C(N)(CC(C)C)NC(=O)CCCCc1ccccc1.
What is the InChIKey of methyl 2-[[2-amino-4-methyl-2-(5-phenylpentanoylamino)pentanoyl]amino]-3-phenylpropanoate?
The InChIKey is NLRRXDSQUPKILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O4/c1-20(2)19-27(28,30-24(31)17-11-10-14-21-12-6-4-7-13-21)26(33)29-23(25(32)34-3)18-22-15-8-5-9-16-22/h4-9,12-13,15-16,20,23H,10-11,14,17-19,28H2,1-3H3,(H,29,33)(H,30,31).
What are the key properties of methyl 2-[[2-amino-4-methyl-2-(5-phenylpentanoylamino)pentanoyl]amino]-3-phenylpropanoate?
methyl 2-[[2-amino-4-methyl-2-(5-phenylpentanoylamino)pentanoyl]amino]-3-phenylpropanoate has a molecular weight of 467.61 g/mol, XLogP of 3.12, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-amino-4-methyl-2-(5-phenylpentanoylamino)pentanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 175007350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).