(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzhydrylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

C28H35F3N4O5 — CID 25241687

IUPAC(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzhydrylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H34N4O3.C2HF3O2/c1-17(2)22(28-24(31)18(3)27)26(33)30-16-10-15-21(30)25(32)29-23(19-11-6-4-7-12-19)20-13-8-5-9-14-20;3-2(4,5)1(6)7/h4-9,11-14,17-18,21-23H,10,15-16,27H2,1-3H3,(H,28,31)(H,29,32);(H,6,7)/t18-,21-,22-;/m0./s1
InChIKeyMPSACFRVJIVJHM-OVXWWNFRSA-N
MW564.61 g/mol
LogP3.00
Rot. Bonds8

About (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzhydrylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzhydrylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 25241687) has the molecular formula C28H35F3N4O5 and a molecular weight of 564.61 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzhydrylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzhydrylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID25241687
Molecular FormulaC28H35F3N4O5
Molecular Weight564.61 g/mol
Exact Mass564.26
IUPAC Name(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzhydrylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H34N4O3.C2HF3O2/c1-17(2)22(28-24(31)18(3)27)26(33)30-16-10-15-21(30)25(32)29-23(19-11-6-4-7-12-19)20-13-8-5-9-14-20;3-2(4,5)1(6)7/h4-9,11-14,17-18,21-23H,10,15-16,27H2,1-3H3,(H,28,31)(H,29,32);(H,6,7)/t18-,21-,22-;/m0./s1
InChIKeyMPSACFRVJIVJHM-OVXWWNFRSA-N
XLogP3.00
TPSA141.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.61
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzhydrylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzhydrylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 25241687) is (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzhydrylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzhydrylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzhydrylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzhydrylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is MPSACFRVJIVJHM-OVXWWNFRSA-N. The full InChI is InChI=1S/C26H34N4O3.C2HF3O2/c1-17(2)22(28-24(31)18(3)27)26(33)30-16-10-15-21(30)25(32)29-23(19-11-6-4-7-12-19)20-13-8-5-9-14-20;3-2(4,5)1(6)7/h4-9,11-14,17-18,21-23H,10,15-16,27H2,1-3H3,(H,28,31)(H,29,32);(H,6,7)/t18-,21-,22-;/m0./s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzhydrylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzhydrylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 564.61 g/mol, XLogP of 3.00, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzhydrylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25241687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).