(2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-methyl-N-[(1S)-1-phenylethyl]piperazine-1-carboxamide

C26H30N6O2 — CID 16662873

IUPAC(2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-methyl-N-[(1S)-1-phenylethyl]piperazine-1-carboxamide
SMILESC[C@H](NC(=O)N1CCN(c2ccc(C(=O)Nc3ccccc3N)cn2)C[C@@H]1C)c1ccccc1
InChIInChI=1S/C26H30N6O2/c1-18-17-31(14-15-32(18)26(34)29-19(2)20-8-4-3-5-9-20)24-13-12-21(16-28-24)25(33)30-23-11-7-6-10-22(23)27/h3-13,16,18-19H,14-15,17,27H2,1-2H3,(H,29,34)(H,30,33)/t18-,19-/m0/s1
InChIKeyLOWBZEZKDPHGMC-OALUTQOASA-N
MW458.57 g/mol
LogP3.90
Rot. Bonds5

About (2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-methyl-N-[(1S)-1-phenylethyl]piperazine-1-carboxamide

(2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-methyl-N-[(1S)-1-phenylethyl]piperazine-1-carboxamide (PubChem CID 16662873) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is (2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-methyl-N-[(1S)-1-phenylethyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name(2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-methyl-N-[(1S)-1-phenylethyl]piperazine-1-carboxamide
PubChem CID16662873
Molecular FormulaC26H30N6O2
Molecular Weight458.57 g/mol
Exact Mass458.24
IUPAC Name(2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-methyl-N-[(1S)-1-phenylethyl]piperazine-1-carboxamide
SMILESC[C@H](NC(=O)N1CCN(c2ccc(C(=O)Nc3ccccc3N)cn2)C[C@@H]1C)c1ccccc1
InChIInChI=1S/C26H30N6O2/c1-18-17-31(14-15-32(18)26(34)29-19(2)20-8-4-3-5-9-20)24-13-12-21(16-28-24)25(33)30-23-11-7-6-10-22(23)27/h3-13,16,18-19H,14-15,17,27H2,1-2H3,(H,29,34)(H,30,33)/t18-,19-/m0/s1
InChIKeyLOWBZEZKDPHGMC-OALUTQOASA-N
XLogP3.90
TPSA103.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-methyl-N-[(1S)-1-phenylethyl]piperazine-1-carboxamide?
The IUPAC name of (2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-methyl-N-[(1S)-1-phenylethyl]piperazine-1-carboxamide (CID 16662873) is (2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-methyl-N-[(1S)-1-phenylethyl]piperazine-1-carboxamide.
What is the SMILES notation for (2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-methyl-N-[(1S)-1-phenylethyl]piperazine-1-carboxamide?
The canonical SMILES for (2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-methyl-N-[(1S)-1-phenylethyl]piperazine-1-carboxamide is C[C@H](NC(=O)N1CCN(c2ccc(C(=O)Nc3ccccc3N)cn2)C[C@@H]1C)c1ccccc1.
What is the InChIKey of (2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-methyl-N-[(1S)-1-phenylethyl]piperazine-1-carboxamide?
The InChIKey is LOWBZEZKDPHGMC-OALUTQOASA-N. The full InChI is InChI=1S/C26H30N6O2/c1-18-17-31(14-15-32(18)26(34)29-19(2)20-8-4-3-5-9-20)24-13-12-21(16-28-24)25(33)30-23-11-7-6-10-22(23)27/h3-13,16,18-19H,14-15,17,27H2,1-2H3,(H,29,34)(H,30,33)/t18-,19-/m0/s1.
What are the key properties of (2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-methyl-N-[(1S)-1-phenylethyl]piperazine-1-carboxamide?
(2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-methyl-N-[(1S)-1-phenylethyl]piperazine-1-carboxamide has a molecular weight of 458.57 g/mol, XLogP of 3.90, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2-methyl-N-[(1S)-1-phenylethyl]piperazine-1-carboxamide is sourced from PubChem (CID 16662873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).