(3R)-3-[[2-[4-(6-amino-2-pyridinyl)butanoyl-cyclopropylamino]acetyl]amino]-3-(2-ethylphenyl)propanoic acid

C25H32N4O4 — CID 67601750

IUPAC(3R)-3-[[2-[4-(6-amino-2-pyridinyl)butanoyl-cyclopropylamino]acetyl]amino]-3-(2-ethylphenyl)propanoic acid
SMILESCCc1ccccc1[C@@H](CC(=O)O)NC(=O)CN(C(=O)CCCc1cccc(N)n1)C1CC1
InChIInChI=1S/C25H32N4O4/c1-2-17-7-3-4-10-20(17)21(15-25(32)33)28-23(30)16-29(19-13-14-19)24(31)12-6-9-18-8-5-11-22(26)27-18/h3-5,7-8,10-11,19,21H,2,6,9,12-16H2,1H3,(H2,26,27)(H,28,30)(H,32,33)/t21-/m1/s1
InChIKeyLVGOHLWFHUYMNH-OAQYLSRUSA-N
MW452.56 g/mol
LogP2.87
Rot. Bonds12

About (3R)-3-[[2-[4-(6-amino-2-pyridinyl)butanoyl-cyclopropylamino]acetyl]amino]-3-(2-ethylphenyl)propanoic acid

(3R)-3-[[2-[4-(6-amino-2-pyridinyl)butanoyl-cyclopropylamino]acetyl]amino]-3-(2-ethylphenyl)propanoic acid (PubChem CID 67601750) has the molecular formula C25H32N4O4 and a molecular weight of 452.56 g/mol. Its IUPAC name is (3R)-3-[[2-[4-(6-amino-2-pyridinyl)butanoyl-cyclopropylamino]acetyl]amino]-3-(2-ethylphenyl)propanoic acid.

Molecular Properties

Compound Name(3R)-3-[[2-[4-(6-amino-2-pyridinyl)butanoyl-cyclopropylamino]acetyl]amino]-3-(2-ethylphenyl)propanoic acid
PubChem CID67601750
Molecular FormulaC25H32N4O4
Molecular Weight452.56 g/mol
Exact Mass452.24
IUPAC Name(3R)-3-[[2-[4-(6-amino-2-pyridinyl)butanoyl-cyclopropylamino]acetyl]amino]-3-(2-ethylphenyl)propanoic acid
SMILESCCc1ccccc1[C@@H](CC(=O)O)NC(=O)CN(C(=O)CCCc1cccc(N)n1)C1CC1
InChIInChI=1S/C25H32N4O4/c1-2-17-7-3-4-10-20(17)21(15-25(32)33)28-23(30)16-29(19-13-14-19)24(31)12-6-9-18-8-5-11-22(26)27-18/h3-5,7-8,10-11,19,21H,2,6,9,12-16H2,1H3,(H2,26,27)(H,28,30)(H,32,33)/t21-/m1/s1
InChIKeyLVGOHLWFHUYMNH-OAQYLSRUSA-N
XLogP2.87
TPSA125.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-[4-(6-amino-2-pyridinyl)butanoyl-cyclopropylamino]acetyl]amino]-3-(2-ethylphenyl)propanoic acid?
The IUPAC name of (3R)-3-[[2-[4-(6-amino-2-pyridinyl)butanoyl-cyclopropylamino]acetyl]amino]-3-(2-ethylphenyl)propanoic acid (CID 67601750) is (3R)-3-[[2-[4-(6-amino-2-pyridinyl)butanoyl-cyclopropylamino]acetyl]amino]-3-(2-ethylphenyl)propanoic acid.
What is the SMILES notation for (3R)-3-[[2-[4-(6-amino-2-pyridinyl)butanoyl-cyclopropylamino]acetyl]amino]-3-(2-ethylphenyl)propanoic acid?
The canonical SMILES for (3R)-3-[[2-[4-(6-amino-2-pyridinyl)butanoyl-cyclopropylamino]acetyl]amino]-3-(2-ethylphenyl)propanoic acid is CCc1ccccc1[C@@H](CC(=O)O)NC(=O)CN(C(=O)CCCc1cccc(N)n1)C1CC1.
What is the InChIKey of (3R)-3-[[2-[4-(6-amino-2-pyridinyl)butanoyl-cyclopropylamino]acetyl]amino]-3-(2-ethylphenyl)propanoic acid?
The InChIKey is LVGOHLWFHUYMNH-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H32N4O4/c1-2-17-7-3-4-10-20(17)21(15-25(32)33)28-23(30)16-29(19-13-14-19)24(31)12-6-9-18-8-5-11-22(26)27-18/h3-5,7-8,10-11,19,21H,2,6,9,12-16H2,1H3,(H2,26,27)(H,28,30)(H,32,33)/t21-/m1/s1.
What are the key properties of (3R)-3-[[2-[4-(6-amino-2-pyridinyl)butanoyl-cyclopropylamino]acetyl]amino]-3-(2-ethylphenyl)propanoic acid?
(3R)-3-[[2-[4-(6-amino-2-pyridinyl)butanoyl-cyclopropylamino]acetyl]amino]-3-(2-ethylphenyl)propanoic acid has a molecular weight of 452.56 g/mol, XLogP of 2.87, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-[4-(6-amino-2-pyridinyl)butanoyl-cyclopropylamino]acetyl]amino]-3-(2-ethylphenyl)propanoic acid is sourced from PubChem (CID 67601750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).