methyl 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoate

C28H32N4O4 — CID 18518049

IUPACmethyl 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoate
SMILESCOC(=O)CC(NC(=O)CNC(=O)CCCNc1cc(C)ccn1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H32N4O4/c1-20-14-16-30-25(17-20)29-15-6-9-26(33)31-19-27(34)32-24(18-28(35)36-2)23-12-10-22(11-13-23)21-7-4-3-5-8-21/h3-5,7-8,10-14,16-17,24H,6,9,15,18-19H2,1-2H3,(H,29,30)(H,31,33)(H,32,34)
InChIKeyCVOUAUIACAZGNM-UHFFFAOYSA-N
MW488.59 g/mol
LogP3.79
Rot. Bonds12

About methyl 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoate

methyl 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoate (PubChem CID 18518049) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is methyl 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoate
PubChem CID18518049
Molecular FormulaC28H32N4O4
Molecular Weight488.59 g/mol
Exact Mass488.24
IUPAC Namemethyl 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoate
SMILESCOC(=O)CC(NC(=O)CNC(=O)CCCNc1cc(C)ccn1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H32N4O4/c1-20-14-16-30-25(17-20)29-15-6-9-26(33)31-19-27(34)32-24(18-28(35)36-2)23-12-10-22(11-13-23)21-7-4-3-5-8-21/h3-5,7-8,10-14,16-17,24H,6,9,15,18-19H2,1-2H3,(H,29,30)(H,31,33)(H,32,34)
InChIKeyCVOUAUIACAZGNM-UHFFFAOYSA-N
XLogP3.79
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-(3-hydroxy-4-phenylphenyl)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate
CID 18518138
CID 70012491
CID 70012491
(3S)-3-[4-(6-methylnaphthalen-2-yl)phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid
CID 161122198
(3R)-3-[4-(4-methylnaphthalen-1-yl)phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid
CID 158748193
3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid
CID 10392074
(3S)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid
CID 171714270
sodium 3-[4-(4-fluorophenyl)phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate
CID 70012355
(3S)-3-[4-(4-carbamoylnaphthalen-1-yl)phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid
CID 170710602
methyl 3-[(2-aminoacetyl)amino]-3-(4-phenylphenyl)propanoate;methyl 3-(4-phenylphenyl)-3-[[2-[4-(pyrimidin-2-ylamino)butanoylamino]acetyl]amino]propanoate;hydrochloride
CID 159855902
3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-nitrophenyl)propanoic acid
CID 18518066
methyl (3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoate
CID 167022387
methyl (3S)-3-[4-[3-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate
CID 155331135

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoate?
The IUPAC name of methyl 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoate (CID 18518049) is methyl 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoate.
What is the SMILES notation for methyl 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoate?
The canonical SMILES for methyl 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoate is COC(=O)CC(NC(=O)CNC(=O)CCCNc1cc(C)ccn1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of methyl 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoate?
The InChIKey is CVOUAUIACAZGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O4/c1-20-14-16-30-25(17-20)29-15-6-9-26(33)31-19-27(34)32-24(18-28(35)36-2)23-12-10-22(11-13-23)21-7-4-3-5-8-21/h3-5,7-8,10-14,16-17,24H,6,9,15,18-19H2,1-2H3,(H,29,30)(H,31,33)(H,32,34).
What are the key properties of methyl 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoate?
methyl 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoate has a molecular weight of 488.59 g/mol, XLogP of 3.79, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoate is sourced from PubChem (CID 18518049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).