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

C30H38F3N5O5 — CID 129246027

IUPAC(2R)-N-(2-adamantyl)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESNCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@@H]1C(=O)NC1C2CC3CC(C2)CC1C3.O=C(O)C(F)(F)F
InChIInChI=1S/C28H37N5O3.C2HF3O2/c29-14-25(34)31-23(13-20-15-30-22-5-2-1-4-21(20)22)28(36)33-7-3-6-24(33)27(35)32-26-18-9-16-8-17(11-18)12-19(26)10-16;3-2(4,5)1(6)7/h1-2,4-5,15-19,23-24,26,30H,3,6-14,29H2,(H,31,34)(H,32,35);(H,6,7)/t16?,17?,18?,19?,23-,24+,26?;/m0./s1
InChIKeyCHBYISZZXVGKAC-QCNJPNDZSA-N
MW605.66 g/mol
LogP2.72
Rot. Bonds7

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

(2R)-N-(2-adamantyl)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 129246027) has the molecular formula C30H38F3N5O5 and a molecular weight of 605.66 g/mol. Its IUPAC name is (2R)-N-(2-adamantyl)-1-[(2S)-2-[(2-aminoacetyl)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-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID129246027
Molecular FormulaC30H38F3N5O5
Molecular Weight605.66 g/mol
Exact Mass605.28
IUPAC Name(2R)-N-(2-adamantyl)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESNCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@@H]1C(=O)NC1C2CC3CC(C2)CC1C3.O=C(O)C(F)(F)F
InChIInChI=1S/C28H37N5O3.C2HF3O2/c29-14-25(34)31-23(13-20-15-30-22-5-2-1-4-21(20)22)28(36)33-7-3-6-24(33)27(35)32-26-18-9-16-8-17(11-18)12-19(26)10-16;3-2(4,5)1(6)7/h1-2,4-5,15-19,23-24,26,30H,3,6-14,29H2,(H,31,34)(H,32,35);(H,6,7)/t16?,17?,18?,19?,23-,24+,26?;/m0./s1
InChIKeyCHBYISZZXVGKAC-QCNJPNDZSA-N
XLogP2.72
TPSA157.62 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.66
LogP ≤ 52.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-adamantyl)-1-[(2S)-2-[(2-aminoacetyl)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-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 129246027) is (2R)-N-(2-adamantyl)-1-[(2S)-2-[(2-aminoacetyl)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-[(2-aminoacetyl)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-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is NCC(=O)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-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is CHBYISZZXVGKAC-QCNJPNDZSA-N. The full InChI is InChI=1S/C28H37N5O3.C2HF3O2/c29-14-25(34)31-23(13-20-15-30-22-5-2-1-4-21(20)22)28(36)33-7-3-6-24(33)27(35)32-26-18-9-16-8-17(11-18)12-19(26)10-16;3-2(4,5)1(6)7/h1-2,4-5,15-19,23-24,26,30H,3,6-14,29H2,(H,31,34)(H,32,35);(H,6,7)/t16?,17?,18?,19?,23-,24+,26?;/m0./s1.
What are the key properties of (2R)-N-(2-adamantyl)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
(2R)-N-(2-adamantyl)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 605.66 g/mol, XLogP of 2.72, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-adamantyl)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 129246027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).