(2S)-2-amino-3-[4-[[N'-[[2-piperidin-1-yl-6-(trifluoromethyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid

C24H28F3N5O3 — CID 118138548

IUPAC(2S)-2-amino-3-[4-[[N'-[[2-piperidin-1-yl-6-(trifluoromethyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
SMILESN/C(=N/Cc1c(N2CCCCC2)cccc1C(F)(F)F)NC(=O)c1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C24H28F3N5O3/c25-24(26,27)18-5-4-6-20(32-11-2-1-3-12-32)17(18)14-30-23(29)31-21(33)16-9-7-15(8-10-16)13-19(28)22(34)35/h4-10,19H,1-3,11-14,28H2,(H,34,35)(H3,29,30,31,33)/t19-/m0/s1
InChIKeyGIRXMXSRRLUZHK-IBGZPJMESA-N
MW491.51 g/mol
LogP2.89
Rot. Bonds7

About (2S)-2-amino-3-[4-[[N'-[[2-piperidin-1-yl-6-(trifluoromethyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid

(2S)-2-amino-3-[4-[[N'-[[2-piperidin-1-yl-6-(trifluoromethyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid (PubChem CID 118138548) has the molecular formula C24H28F3N5O3 and a molecular weight of 491.51 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[[N'-[[2-piperidin-1-yl-6-(trifluoromethyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[[N'-[[2-piperidin-1-yl-6-(trifluoromethyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
PubChem CID118138548
Molecular FormulaC24H28F3N5O3
Molecular Weight491.51 g/mol
Exact Mass491.21
IUPAC Name(2S)-2-amino-3-[4-[[N'-[[2-piperidin-1-yl-6-(trifluoromethyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
SMILESN/C(=N/Cc1c(N2CCCCC2)cccc1C(F)(F)F)NC(=O)c1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C24H28F3N5O3/c25-24(26,27)18-5-4-6-20(32-11-2-1-3-12-32)17(18)14-30-23(29)31-21(33)16-9-7-15(8-10-16)13-19(28)22(34)35/h4-10,19H,1-3,11-14,28H2,(H,34,35)(H3,29,30,31,33)/t19-/m0/s1
InChIKeyGIRXMXSRRLUZHK-IBGZPJMESA-N
XLogP2.89
TPSA134.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.51
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[[N'-[[2-piperidin-1-yl-6-(trifluoromethyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[[N'-[[2-piperidin-1-yl-6-(trifluoromethyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid (CID 118138548) is (2S)-2-amino-3-[4-[[N'-[[2-piperidin-1-yl-6-(trifluoromethyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[[N'-[[2-piperidin-1-yl-6-(trifluoromethyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[[N'-[[2-piperidin-1-yl-6-(trifluoromethyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid is N/C(=N/Cc1c(N2CCCCC2)cccc1C(F)(F)F)NC(=O)c1ccc(C[C@H](N)C(=O)O)cc1.
What is the InChIKey of (2S)-2-amino-3-[4-[[N'-[[2-piperidin-1-yl-6-(trifluoromethyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
The InChIKey is GIRXMXSRRLUZHK-IBGZPJMESA-N. The full InChI is InChI=1S/C24H28F3N5O3/c25-24(26,27)18-5-4-6-20(32-11-2-1-3-12-32)17(18)14-30-23(29)31-21(33)16-9-7-15(8-10-16)13-19(28)22(34)35/h4-10,19H,1-3,11-14,28H2,(H,34,35)(H3,29,30,31,33)/t19-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[[N'-[[2-piperidin-1-yl-6-(trifluoromethyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[[N'-[[2-piperidin-1-yl-6-(trifluoromethyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid has a molecular weight of 491.51 g/mol, XLogP of 2.89, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[[N'-[[2-piperidin-1-yl-6-(trifluoromethyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 118138548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).