benzyl (2S,5R)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-dimethylpiperazine-1-carboxylate

C26H29N5O3 — CID 16662687

IUPACbenzyl (2S,5R)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OCc2ccccc2)[C@@H](C)CN1c1ccc(C(=O)Nc2ccccc2N)cn1
InChIInChI=1S/C26H29N5O3/c1-18-16-31(26(33)34-17-20-8-4-3-5-9-20)19(2)15-30(18)24-13-12-21(14-28-24)25(32)29-23-11-7-6-10-22(23)27/h3-14,18-19H,15-17,27H2,1-2H3,(H,29,32)/t18-,19+/m1/s1
InChIKeyVQMYVDSNYDTMBL-MOPGFXCFSA-N
MW459.55 g/mol
LogP4.15
Rot. Bonds5

About benzyl (2S,5R)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-dimethylpiperazine-1-carboxylate

benzyl (2S,5R)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 16662687) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is benzyl (2S,5R)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,5R)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-dimethylpiperazine-1-carboxylate
PubChem CID16662687
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Namebenzyl (2S,5R)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OCc2ccccc2)[C@@H](C)CN1c1ccc(C(=O)Nc2ccccc2N)cn1
InChIInChI=1S/C26H29N5O3/c1-18-16-31(26(33)34-17-20-8-4-3-5-9-20)19(2)15-30(18)24-13-12-21(14-28-24)25(32)29-23-11-7-6-10-22(23)27/h3-14,18-19H,15-17,27H2,1-2H3,(H,29,32)/t18-,19+/m1/s1
InChIKeyVQMYVDSNYDTMBL-MOPGFXCFSA-N
XLogP4.15
TPSA100.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5R)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of benzyl (2S,5R)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-dimethylpiperazine-1-carboxylate (CID 16662687) is benzyl (2S,5R)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for benzyl (2S,5R)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for benzyl (2S,5R)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-dimethylpiperazine-1-carboxylate is C[C@@H]1CN(C(=O)OCc2ccccc2)[C@@H](C)CN1c1ccc(C(=O)Nc2ccccc2N)cn1.
What is the InChIKey of benzyl (2S,5R)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is VQMYVDSNYDTMBL-MOPGFXCFSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-18-16-31(26(33)34-17-20-8-4-3-5-9-20)19(2)15-30(18)24-13-12-21(14-28-24)25(32)29-23-11-7-6-10-22(23)27/h3-14,18-19H,15-17,27H2,1-2H3,(H,29,32)/t18-,19+/m1/s1.
What are the key properties of benzyl (2S,5R)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-dimethylpiperazine-1-carboxylate?
benzyl (2S,5R)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 459.55 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,5R)-4-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 16662687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).