(2R)-N-[(3S)-1-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]pyrrolidin-3-yl]-N-cyclohexyl-3-hydroxy-2-methylpropanamide;2,2,2-trifluoroacetic acid

C25H36ClF3N4O5 — CID 86761387

IUPAC(2R)-N-[(3S)-1-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]pyrrolidin-3-yl]-N-cyclohexyl-3-hydroxy-2-methylpropanamide;2,2,2-trifluoroacetic acid
SMILESC[C@H](CO)C(=O)N(C1CCCCC1)[C@H]1CCN(NC(=O)[C@H](N)Cc2ccc(Cl)cc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H35ClN4O3.C2HF3O2/c1-16(15-29)23(31)28(19-5-3-2-4-6-19)20-11-12-27(14-20)26-22(30)21(25)13-17-7-9-18(24)10-8-17;3-2(4,5)1(6)7/h7-10,16,19-21,29H,2-6,11-15,25H2,1H3,(H,26,30);(H,6,7)/t16-,20+,21-;/m1./s1
InChIKeyBVBBIXJWDXXPQS-ORLCUPCUSA-N
MW565.03 g/mol
LogP2.74
Rot. Bonds8

About (2R)-N-[(3S)-1-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]pyrrolidin-3-yl]-N-cyclohexyl-3-hydroxy-2-methylpropanamide;2,2,2-trifluoroacetic acid

(2R)-N-[(3S)-1-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]pyrrolidin-3-yl]-N-cyclohexyl-3-hydroxy-2-methylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 86761387) has the molecular formula C25H36ClF3N4O5 and a molecular weight of 565.03 g/mol. Its IUPAC name is (2R)-N-[(3S)-1-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]pyrrolidin-3-yl]-N-cyclohexyl-3-hydroxy-2-methylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R)-N-[(3S)-1-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]pyrrolidin-3-yl]-N-cyclohexyl-3-hydroxy-2-methylpropanamide;2,2,2-trifluoroacetic acid
PubChem CID86761387
Molecular FormulaC25H36ClF3N4O5
Molecular Weight565.03 g/mol
Exact Mass564.23
IUPAC Name(2R)-N-[(3S)-1-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]pyrrolidin-3-yl]-N-cyclohexyl-3-hydroxy-2-methylpropanamide;2,2,2-trifluoroacetic acid
SMILESC[C@H](CO)C(=O)N(C1CCCCC1)[C@H]1CCN(NC(=O)[C@H](N)Cc2ccc(Cl)cc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H35ClN4O3.C2HF3O2/c1-16(15-29)23(31)28(19-5-3-2-4-6-19)20-11-12-27(14-20)26-22(30)21(25)13-17-7-9-18(24)10-8-17;3-2(4,5)1(6)7/h7-10,16,19-21,29H,2-6,11-15,25H2,1H3,(H,26,30);(H,6,7)/t16-,20+,21-;/m1./s1
InChIKeyBVBBIXJWDXXPQS-ORLCUPCUSA-N
XLogP2.74
TPSA136.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.03
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3S)-1-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]pyrrolidin-3-yl]-N-cyclohexyl-3-hydroxy-2-methylpropanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R)-N-[(3S)-1-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]pyrrolidin-3-yl]-N-cyclohexyl-3-hydroxy-2-methylpropanamide;2,2,2-trifluoroacetic acid (CID 86761387) is (2R)-N-[(3S)-1-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]pyrrolidin-3-yl]-N-cyclohexyl-3-hydroxy-2-methylpropanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R)-N-[(3S)-1-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]pyrrolidin-3-yl]-N-cyclohexyl-3-hydroxy-2-methylpropanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R)-N-[(3S)-1-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]pyrrolidin-3-yl]-N-cyclohexyl-3-hydroxy-2-methylpropanamide;2,2,2-trifluoroacetic acid is C[C@H](CO)C(=O)N(C1CCCCC1)[C@H]1CCN(NC(=O)[C@H](N)Cc2ccc(Cl)cc2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (2R)-N-[(3S)-1-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]pyrrolidin-3-yl]-N-cyclohexyl-3-hydroxy-2-methylpropanamide;2,2,2-trifluoroacetic acid?
The InChIKey is BVBBIXJWDXXPQS-ORLCUPCUSA-N. The full InChI is InChI=1S/C23H35ClN4O3.C2HF3O2/c1-16(15-29)23(31)28(19-5-3-2-4-6-19)20-11-12-27(14-20)26-22(30)21(25)13-17-7-9-18(24)10-8-17;3-2(4,5)1(6)7/h7-10,16,19-21,29H,2-6,11-15,25H2,1H3,(H,26,30);(H,6,7)/t16-,20+,21-;/m1./s1.
What are the key properties of (2R)-N-[(3S)-1-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]pyrrolidin-3-yl]-N-cyclohexyl-3-hydroxy-2-methylpropanamide;2,2,2-trifluoroacetic acid?
(2R)-N-[(3S)-1-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]pyrrolidin-3-yl]-N-cyclohexyl-3-hydroxy-2-methylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 565.03 g/mol, XLogP of 2.74, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(3S)-1-[[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]amino]pyrrolidin-3-yl]-N-cyclohexyl-3-hydroxy-2-methylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86761387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).