CID 70011853

C27H28ClFN4NaO4 — CID 70011853

IUPAC—
SMILESO=C(O)CC(NC(=O)CNC(=O)CCCCNc1ccccn1)c1ccc(-c2ccc(F)c(Cl)c2)cc1.[Na]
InChIInChI=1S/C27H28ClFN4O4.Na/c28-21-15-20(11-12-22(21)29)18-7-9-19(10-8-18)23(16-27(36)37)33-26(35)17-32-25(34)6-2-4-14-31-24-5-1-3-13-30-24;/h1,3,5,7-13,15,23H,2,4,6,14,16-17H2,(H,30,31)(H,32,34)(H,33,35)(H,36,37);
InChIKeyNTWMBRLGDGRNGR-UHFFFAOYSA-N
MW549.99 g/mol
LogP4.19
Rot. Bonds13

About CID 70011853

CID 70011853 (PubChem CID 70011853) has the molecular formula C27H28ClFN4NaO4 and a molecular weight of 549.99 g/mol.

Molecular Properties

Compound NameCID 70011853
PubChem CID70011853
Molecular FormulaC27H28ClFN4NaO4
Molecular Weight549.99 g/mol
Exact Mass549.17
IUPAC Name—
SMILESO=C(O)CC(NC(=O)CNC(=O)CCCCNc1ccccn1)c1ccc(-c2ccc(F)c(Cl)c2)cc1.[Na]
InChIInChI=1S/C27H28ClFN4O4.Na/c28-21-15-20(11-12-22(21)29)18-7-9-19(10-8-18)23(16-27(36)37)33-26(35)17-32-25(34)6-2-4-14-31-24-5-1-3-13-30-24;/h1,3,5,7-13,15,23H,2,4,6,14,16-17H2,(H,30,31)(H,32,34)(H,33,35)(H,36,37);
InChIKeyNTWMBRLGDGRNGR-UHFFFAOYSA-N
XLogP4.19
TPSA120.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.99
LogP ≤ 54.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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]propanoic acid;hydride
CID 173242935
sodium 3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoate
CID 70011858
3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]-3-(4-pyridin-4-ylphenyl)propanoic acid
CID 10276408
CID 70012267
CID 70012267
methyl 3-[4-(2-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoate
CID 18518073
3-[[(2R)-3-hydroxy-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 10185588
3-[[(2R)-4-hydroxy-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 69029244
3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[2-[2-[2-(pyridin-2-ylamino)ethoxycarbonyl]pyrrol-2-yl]acetyl]amino]propanoic acid
CID 91093369
CID 70012491
CID 70012491
3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]pentanoyl]amino]propanoic acid
CID 10229602
sodium 3-(4-phenylphenyl)-3-[[2-[5-(pyrimidin-2-ylamino)pentanoylamino]acetyl]amino]propanoate
CID 70012155
3-(4-methyl-3-nitrophenyl)-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
CID 70013074

Frequently Asked Questions

What is the IUPAC name of CID 70011853?
The IUPAC name of CID 70011853 (CID 70011853) is not available.
What is the SMILES notation for CID 70011853?
The canonical SMILES for CID 70011853 is O=C(O)CC(NC(=O)CNC(=O)CCCCNc1ccccn1)c1ccc(-c2ccc(F)c(Cl)c2)cc1.[Na].
What is the InChIKey of CID 70011853?
The InChIKey is NTWMBRLGDGRNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN4O4.Na/c28-21-15-20(11-12-22(21)29)18-7-9-19(10-8-18)23(16-27(36)37)33-26(35)17-32-25(34)6-2-4-14-31-24-5-1-3-13-30-24;/h1,3,5,7-13,15,23H,2,4,6,14,16-17H2,(H,30,31)(H,32,34)(H,33,35)(H,36,37);.
What are the key properties of CID 70011853?
CID 70011853 has a molecular weight of 549.99 g/mol, XLogP of 4.19, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70011853 is sourced from PubChem (CID 70011853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).