2-(4-fluorophenyl)-3-[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]propanoic acid

C31H35FN4O5 — CID 20696341

IUPAC2-(4-fluorophenyl)-3-[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]propanoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(C(=O)O)c2ccc(F)cc2)cc1
InChIInChI=1S/C31H35FN4O5/c1-19(2)16-27(29(38)33-18-25(30(39)40)22-10-12-23(32)13-11-22)35-28(37)17-21-8-14-24(15-9-21)34-31(41)36-26-7-5-4-6-20(26)3/h4-15,19,25,27H,16-18H2,1-3H3,(H,33,38)(H,35,37)(H,39,40)(H2,34,36,41)/t25?,27-/m0/s1
InChIKeyDDEPJMVMIWGTHM-GPNIZQGCSA-N
MW562.64 g/mol
LogP4.84
Rot. Bonds12

About 2-(4-fluorophenyl)-3-[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]propanoic acid

2-(4-fluorophenyl)-3-[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]propanoic acid (PubChem CID 20696341) has the molecular formula C31H35FN4O5 and a molecular weight of 562.64 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3-[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-3-[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]propanoic acid
PubChem CID20696341
Molecular FormulaC31H35FN4O5
Molecular Weight562.64 g/mol
Exact Mass562.26
IUPAC Name2-(4-fluorophenyl)-3-[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]propanoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(C(=O)O)c2ccc(F)cc2)cc1
InChIInChI=1S/C31H35FN4O5/c1-19(2)16-27(29(38)33-18-25(30(39)40)22-10-12-23(32)13-11-22)35-28(37)17-21-8-14-24(15-9-21)34-31(41)36-26-7-5-4-6-20(26)3/h4-15,19,25,27H,16-18H2,1-3H3,(H,33,38)(H,35,37)(H,39,40)(H2,34,36,41)/t25?,27-/m0/s1
InChIKeyDDEPJMVMIWGTHM-GPNIZQGCSA-N
XLogP4.84
TPSA136.63 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.64
LogP ≤ 54.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-3-[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]propanoic acid?
The IUPAC name of 2-(4-fluorophenyl)-3-[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]propanoic acid (CID 20696341) is 2-(4-fluorophenyl)-3-[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]propanoic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-3-[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]propanoic acid?
The canonical SMILES for 2-(4-fluorophenyl)-3-[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]propanoic acid is Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(C(=O)O)c2ccc(F)cc2)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-3-[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]propanoic acid?
The InChIKey is DDEPJMVMIWGTHM-GPNIZQGCSA-N. The full InChI is InChI=1S/C31H35FN4O5/c1-19(2)16-27(29(38)33-18-25(30(39)40)22-10-12-23(32)13-11-22)35-28(37)17-21-8-14-24(15-9-21)34-31(41)36-26-7-5-4-6-20(26)3/h4-15,19,25,27H,16-18H2,1-3H3,(H,33,38)(H,35,37)(H,39,40)(H2,34,36,41)/t25?,27-/m0/s1.
What are the key properties of 2-(4-fluorophenyl)-3-[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]propanoic acid?
2-(4-fluorophenyl)-3-[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]propanoic acid has a molecular weight of 562.64 g/mol, XLogP of 4.84, 12 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-3-[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]propanoic acid is sourced from PubChem (CID 20696341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).