sodium 3-(4-phenylphenyl)-3-[[2-[5-(pyrimidin-2-ylamino)pentanoylamino]acetyl]amino]propanoate

C26H28N5NaO4 — CID 70012155

IUPACsodium 3-(4-phenylphenyl)-3-[[2-[5-(pyrimidin-2-ylamino)pentanoylamino]acetyl]amino]propanoate
SMILESO=C([O-])CC(NC(=O)CNC(=O)CCCCNc1ncccn1)c1ccc(-c2ccccc2)cc1.[Na+]
InChIInChI=1S/C26H29N5O4.Na/c32-23(9-4-5-14-27-26-28-15-6-16-29-26)30-18-24(33)31-22(17-25(34)35)21-12-10-20(11-13-21)19-7-2-1-3-8-19;/h1-3,6-8,10-13,15-16,22H,4-5,9,14,17-18H2,(H,30,32)(H,31,33)(H,34,35)(H,27,28,29);/q;+1/p-1
InChIKeyBYBHKNOTIFRHFM-UHFFFAOYSA-M
MW497.53 g/mol
LogP-1.16
Rot. Bonds13

About sodium 3-(4-phenylphenyl)-3-[[2-[5-(pyrimidin-2-ylamino)pentanoylamino]acetyl]amino]propanoate

sodium 3-(4-phenylphenyl)-3-[[2-[5-(pyrimidin-2-ylamino)pentanoylamino]acetyl]amino]propanoate (PubChem CID 70012155) has the molecular formula C26H28N5NaO4 and a molecular weight of 497.53 g/mol. Its IUPAC name is sodium 3-(4-phenylphenyl)-3-[[2-[5-(pyrimidin-2-ylamino)pentanoylamino]acetyl]amino]propanoate.

Molecular Properties

Compound Namesodium 3-(4-phenylphenyl)-3-[[2-[5-(pyrimidin-2-ylamino)pentanoylamino]acetyl]amino]propanoate
PubChem CID70012155
Molecular FormulaC26H28N5NaO4
Molecular Weight497.53 g/mol
Exact Mass497.20
IUPAC Namesodium 3-(4-phenylphenyl)-3-[[2-[5-(pyrimidin-2-ylamino)pentanoylamino]acetyl]amino]propanoate
SMILESO=C([O-])CC(NC(=O)CNC(=O)CCCCNc1ncccn1)c1ccc(-c2ccccc2)cc1.[Na+]
InChIInChI=1S/C26H29N5O4.Na/c32-23(9-4-5-14-27-26-28-15-6-16-29-26)30-18-24(33)31-22(17-25(34)35)21-12-10-20(11-13-21)19-7-2-1-3-8-19;/h1-3,6-8,10-13,15-16,22H,4-5,9,14,17-18H2,(H,30,32)(H,31,33)(H,34,35)(H,27,28,29);/q;+1/p-1
InChIKeyBYBHKNOTIFRHFM-UHFFFAOYSA-M
XLogP-1.16
TPSA136.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 5-1.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

sodium 3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoate
CID 70011858
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
sodium;3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid;hydride
CID 173242935
3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]-3-(4-pyridin-4-ylphenyl)propanoic acid
CID 10276408
CID 70011853
CID 70011853
CID 70012267
CID 70012267
sodium 3-[4-(4-fluorophenyl)phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate
CID 70012355
3-[[2-[5-(butylcarbamoylamino)pentanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 10141550
methyl 3-[4-(2-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoate
CID 18518073
methyl 3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoate
CID 18518049
3-[[(2R)-3-hydroxy-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 10185588
(3S)-3-[[2-[5-[(4-methoxy-2-pyridinyl)amino]pentanoylamino]acetyl]amino]-3-[4-(4-methylnaphthalen-1-yl)phenyl]propanoic acid
CID 177248459

Frequently Asked Questions

What is the IUPAC name of sodium 3-(4-phenylphenyl)-3-[[2-[5-(pyrimidin-2-ylamino)pentanoylamino]acetyl]amino]propanoate?
The IUPAC name of sodium 3-(4-phenylphenyl)-3-[[2-[5-(pyrimidin-2-ylamino)pentanoylamino]acetyl]amino]propanoate (CID 70012155) is sodium 3-(4-phenylphenyl)-3-[[2-[5-(pyrimidin-2-ylamino)pentanoylamino]acetyl]amino]propanoate.
What is the SMILES notation for sodium 3-(4-phenylphenyl)-3-[[2-[5-(pyrimidin-2-ylamino)pentanoylamino]acetyl]amino]propanoate?
The canonical SMILES for sodium 3-(4-phenylphenyl)-3-[[2-[5-(pyrimidin-2-ylamino)pentanoylamino]acetyl]amino]propanoate is O=C([O-])CC(NC(=O)CNC(=O)CCCCNc1ncccn1)c1ccc(-c2ccccc2)cc1.[Na+].
What is the InChIKey of sodium 3-(4-phenylphenyl)-3-[[2-[5-(pyrimidin-2-ylamino)pentanoylamino]acetyl]amino]propanoate?
The InChIKey is BYBHKNOTIFRHFM-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H29N5O4.Na/c32-23(9-4-5-14-27-26-28-15-6-16-29-26)30-18-24(33)31-22(17-25(34)35)21-12-10-20(11-13-21)19-7-2-1-3-8-19;/h1-3,6-8,10-13,15-16,22H,4-5,9,14,17-18H2,(H,30,32)(H,31,33)(H,34,35)(H,27,28,29);/q;+1/p-1.
What are the key properties of sodium 3-(4-phenylphenyl)-3-[[2-[5-(pyrimidin-2-ylamino)pentanoylamino]acetyl]amino]propanoate?
sodium 3-(4-phenylphenyl)-3-[[2-[5-(pyrimidin-2-ylamino)pentanoylamino]acetyl]amino]propanoate has a molecular weight of 497.53 g/mol, XLogP of -1.16, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(4-phenylphenyl)-3-[[2-[5-(pyrimidin-2-ylamino)pentanoylamino]acetyl]amino]propanoate is sourced from PubChem (CID 70012155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).