(2R)-1-[(2S)-2-acetamido-3-(4-cyanophenyl)propanoyl]-N-(2-adamantyl)pyrrolidine-2-carboxamide

C27H34N4O3 — CID 129245779

IUPAC(2R)-1-[(2S)-2-acetamido-3-(4-cyanophenyl)propanoyl]-N-(2-adamantyl)pyrrolidine-2-carboxamide
SMILESCC(=O)N[C@@H](Cc1ccc(C#N)cc1)C(=O)N1CCC[C@@H]1C(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C27H34N4O3/c1-16(32)29-23(14-17-4-6-18(15-28)7-5-17)27(34)31-8-2-3-24(31)26(33)30-25-21-10-19-9-20(12-21)13-22(25)11-19/h4-7,19-25H,2-3,8-14H2,1H3,(H,29,32)(H,30,33)/t19?,20?,21?,22?,23-,24+,25?/m0/s1
InChIKeyORVOZCGAFYHUQP-VBJKHNKKSA-N
MW462.59 g/mol
LogP2.54
Rot. Bonds6

About (2R)-1-[(2S)-2-acetamido-3-(4-cyanophenyl)propanoyl]-N-(2-adamantyl)pyrrolidine-2-carboxamide

(2R)-1-[(2S)-2-acetamido-3-(4-cyanophenyl)propanoyl]-N-(2-adamantyl)pyrrolidine-2-carboxamide (PubChem CID 129245779) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-acetamido-3-(4-cyanophenyl)propanoyl]-N-(2-adamantyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[(2S)-2-acetamido-3-(4-cyanophenyl)propanoyl]-N-(2-adamantyl)pyrrolidine-2-carboxamide
PubChem CID129245779
Molecular FormulaC27H34N4O3
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC Name(2R)-1-[(2S)-2-acetamido-3-(4-cyanophenyl)propanoyl]-N-(2-adamantyl)pyrrolidine-2-carboxamide
SMILESCC(=O)N[C@@H](Cc1ccc(C#N)cc1)C(=O)N1CCC[C@@H]1C(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C27H34N4O3/c1-16(32)29-23(14-17-4-6-18(15-28)7-5-17)27(34)31-8-2-3-24(31)26(33)30-25-21-10-19-9-20(12-21)13-22(25)11-19/h4-7,19-25H,2-3,8-14H2,1H3,(H,29,32)(H,30,33)/t19?,20?,21?,22?,23-,24+,25?/m0/s1
InChIKeyORVOZCGAFYHUQP-VBJKHNKKSA-N
XLogP2.54
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-acetamido-3-(4-cyanophenyl)propanoyl]-N-(2-adamantyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[(2S)-2-acetamido-3-(4-cyanophenyl)propanoyl]-N-(2-adamantyl)pyrrolidine-2-carboxamide (CID 129245779) is (2R)-1-[(2S)-2-acetamido-3-(4-cyanophenyl)propanoyl]-N-(2-adamantyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[(2S)-2-acetamido-3-(4-cyanophenyl)propanoyl]-N-(2-adamantyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[(2S)-2-acetamido-3-(4-cyanophenyl)propanoyl]-N-(2-adamantyl)pyrrolidine-2-carboxamide is CC(=O)N[C@@H](Cc1ccc(C#N)cc1)C(=O)N1CCC[C@@H]1C(=O)NC1C2CC3CC(C2)CC1C3.
What is the InChIKey of (2R)-1-[(2S)-2-acetamido-3-(4-cyanophenyl)propanoyl]-N-(2-adamantyl)pyrrolidine-2-carboxamide?
The InChIKey is ORVOZCGAFYHUQP-VBJKHNKKSA-N. The full InChI is InChI=1S/C27H34N4O3/c1-16(32)29-23(14-17-4-6-18(15-28)7-5-17)27(34)31-8-2-3-24(31)26(33)30-25-21-10-19-9-20(12-21)13-22(25)11-19/h4-7,19-25H,2-3,8-14H2,1H3,(H,29,32)(H,30,33)/t19?,20?,21?,22?,23-,24+,25?/m0/s1.
What are the key properties of (2R)-1-[(2S)-2-acetamido-3-(4-cyanophenyl)propanoyl]-N-(2-adamantyl)pyrrolidine-2-carboxamide?
(2R)-1-[(2S)-2-acetamido-3-(4-cyanophenyl)propanoyl]-N-(2-adamantyl)pyrrolidine-2-carboxamide has a molecular weight of 462.59 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-2-acetamido-3-(4-cyanophenyl)propanoyl]-N-(2-adamantyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 129245779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).