(2R)-2-amino-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-[4-(trifluoromethyl)phenyl]butanamide

C22H26F3N5O2 — CID 153200293

IUPAC(2R)-2-amino-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-[4-(trifluoromethyl)phenyl]butanamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H](C)NC(=O)[C@H](N)CCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H26F3N5O2/c1-13(20(31)29-12-15-2-7-16(8-3-15)19(27)28)30-21(32)18(26)11-6-14-4-9-17(10-5-14)22(23,24)25/h2-5,7-10,13,18H,6,11-12,26H2,1H3,(H3,27,28)(H,29,31)(H,30,32)/t13-,18+/m0/s1
InChIKeyWJTXYDWSXCHWRN-SCLBCKFNSA-N
MW449.48 g/mol
LogP2.07
Rot. Bonds9

About (2R)-2-amino-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-[4-(trifluoromethyl)phenyl]butanamide

(2R)-2-amino-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-[4-(trifluoromethyl)phenyl]butanamide (PubChem CID 153200293) has the molecular formula C22H26F3N5O2 and a molecular weight of 449.48 g/mol. Its IUPAC name is (2R)-2-amino-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-[4-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-[4-(trifluoromethyl)phenyl]butanamide
PubChem CID153200293
Molecular FormulaC22H26F3N5O2
Molecular Weight449.48 g/mol
Exact Mass449.20
IUPAC Name(2R)-2-amino-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-[4-(trifluoromethyl)phenyl]butanamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H](C)NC(=O)[C@H](N)CCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H26F3N5O2/c1-13(20(31)29-12-15-2-7-16(8-3-15)19(27)28)30-21(32)18(26)11-6-14-4-9-17(10-5-14)22(23,24)25/h2-5,7-10,13,18H,6,11-12,26H2,1H3,(H3,27,28)(H,29,31)(H,30,32)/t13-,18+/m0/s1
InChIKeyWJTXYDWSXCHWRN-SCLBCKFNSA-N
XLogP2.07
TPSA134.09 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 52.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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 (2R)-2-amino-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-[4-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of (2R)-2-amino-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-[4-(trifluoromethyl)phenyl]butanamide (CID 153200293) is (2R)-2-amino-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-[4-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for (2R)-2-amino-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-[4-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for (2R)-2-amino-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-[4-(trifluoromethyl)phenyl]butanamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@H](C)NC(=O)[C@H](N)CCc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of (2R)-2-amino-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-[4-(trifluoromethyl)phenyl]butanamide?
The InChIKey is WJTXYDWSXCHWRN-SCLBCKFNSA-N. The full InChI is InChI=1S/C22H26F3N5O2/c1-13(20(31)29-12-15-2-7-16(8-3-15)19(27)28)30-21(32)18(26)11-6-14-4-9-17(10-5-14)22(23,24)25/h2-5,7-10,13,18H,6,11-12,26H2,1H3,(H3,27,28)(H,29,31)(H,30,32)/t13-,18+/m0/s1.
What are the key properties of (2R)-2-amino-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-[4-(trifluoromethyl)phenyl]butanamide?
(2R)-2-amino-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-[4-(trifluoromethyl)phenyl]butanamide has a molecular weight of 449.48 g/mol, XLogP of 2.07, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-[4-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 153200293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).