(2R)-N-(2-adamantyl)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

C28H35F3N4O4 — CID 129245752

IUPAC(2R)-N-(2-adamantyl)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@@H]1C(=O)NC1C2CC3CC(C2)CC1C3.O=C(O)C(F)(F)F
InChIInChI=1S/C26H34N4O2.C2HF3O2/c27-21(13-19-14-28-22-5-2-1-4-20(19)22)26(32)30-7-3-6-23(30)25(31)29-24-17-9-15-8-16(11-17)12-18(24)10-15;3-2(4,5)1(6)7/h1-2,4-5,14-18,21,23-24,28H,3,6-13,27H2,(H,29,31);(H,6,7)/t15?,16?,17?,18?,21-,23+,24?;/m0./s1
InChIKeyRYPUSMFOSRUTEO-VTCRDJRTSA-N
MW548.61 g/mol
LogP3.60
Rot. Bonds5

About (2R)-N-(2-adamantyl)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

(2R)-N-(2-adamantyl)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 129245752) has the molecular formula C28H35F3N4O4 and a molecular weight of 548.61 g/mol. Its IUPAC name is (2R)-N-(2-adamantyl)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R)-N-(2-adamantyl)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID129245752
Molecular FormulaC28H35F3N4O4
Molecular Weight548.61 g/mol
Exact Mass548.26
IUPAC Name(2R)-N-(2-adamantyl)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@@H]1C(=O)NC1C2CC3CC(C2)CC1C3.O=C(O)C(F)(F)F
InChIInChI=1S/C26H34N4O2.C2HF3O2/c27-21(13-19-14-28-22-5-2-1-4-20(19)22)26(32)30-7-3-6-23(30)25(31)29-24-17-9-15-8-16(11-17)12-18(24)10-15;3-2(4,5)1(6)7/h1-2,4-5,14-18,21,23-24,28H,3,6-13,27H2,(H,29,31);(H,6,7)/t15?,16?,17?,18?,21-,23+,24?;/m0./s1
InChIKeyRYPUSMFOSRUTEO-VTCRDJRTSA-N
XLogP3.60
TPSA128.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.61
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-adamantyl)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R)-N-(2-adamantyl)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 129245752) is (2R)-N-(2-adamantyl)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R)-N-(2-adamantyl)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R)-N-(2-adamantyl)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@@H]1C(=O)NC1C2CC3CC(C2)CC1C3.O=C(O)C(F)(F)F.
What is the InChIKey of (2R)-N-(2-adamantyl)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is RYPUSMFOSRUTEO-VTCRDJRTSA-N. The full InChI is InChI=1S/C26H34N4O2.C2HF3O2/c27-21(13-19-14-28-22-5-2-1-4-20(19)22)26(32)30-7-3-6-23(30)25(31)29-24-17-9-15-8-16(11-17)12-18(24)10-15;3-2(4,5)1(6)7/h1-2,4-5,14-18,21,23-24,28H,3,6-13,27H2,(H,29,31);(H,6,7)/t15?,16?,17?,18?,21-,23+,24?;/m0./s1.
What are the key properties of (2R)-N-(2-adamantyl)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
(2R)-N-(2-adamantyl)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 548.61 g/mol, XLogP of 3.60, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-adamantyl)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 129245752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).