benzyl (2S)-4-[5-[(2-amino-5-phenylphenyl)carbamoyl]-2-pyridinyl]-2-methylpiperazine-1-carboxylate

C31H31N5O3 — CID 16663079

IUPACbenzyl (2S)-4-[5-[(2-amino-5-phenylphenyl)carbamoyl]-2-pyridinyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(c2ccc(C(=O)Nc3cc(-c4ccccc4)ccc3N)cn2)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C31H31N5O3/c1-22-20-35(16-17-36(22)31(38)39-21-23-8-4-2-5-9-23)29-15-13-26(19-33-29)30(37)34-28-18-25(12-14-27(28)32)24-10-6-3-7-11-24/h2-15,18-19,22H,16-17,20-21,32H2,1H3,(H,34,37)/t22-/m0/s1
InChIKeyKESMZCYRWONIJD-QFIPXVFZSA-N
MW521.62 g/mol
LogP5.43
Rot. Bonds6

About benzyl (2S)-4-[5-[(2-amino-5-phenylphenyl)carbamoyl]-2-pyridinyl]-2-methylpiperazine-1-carboxylate

benzyl (2S)-4-[5-[(2-amino-5-phenylphenyl)carbamoyl]-2-pyridinyl]-2-methylpiperazine-1-carboxylate (PubChem CID 16663079) has the molecular formula C31H31N5O3 and a molecular weight of 521.62 g/mol. Its IUPAC name is benzyl (2S)-4-[5-[(2-amino-5-phenylphenyl)carbamoyl]-2-pyridinyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-4-[5-[(2-amino-5-phenylphenyl)carbamoyl]-2-pyridinyl]-2-methylpiperazine-1-carboxylate
PubChem CID16663079
Molecular FormulaC31H31N5O3
Molecular Weight521.62 g/mol
Exact Mass521.24
IUPAC Namebenzyl (2S)-4-[5-[(2-amino-5-phenylphenyl)carbamoyl]-2-pyridinyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(c2ccc(C(=O)Nc3cc(-c4ccccc4)ccc3N)cn2)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C31H31N5O3/c1-22-20-35(16-17-36(22)31(38)39-21-23-8-4-2-5-9-23)29-15-13-26(19-33-29)30(37)34-28-18-25(12-14-27(28)32)24-10-6-3-7-11-24/h2-15,18-19,22H,16-17,20-21,32H2,1H3,(H,34,37)/t22-/m0/s1
InChIKeyKESMZCYRWONIJD-QFIPXVFZSA-N
XLogP5.43
TPSA100.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.62
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Nevirapin 4-substituted deriv. 4d
CID 464524
Methyl 2-fluoro-6-[3-fluoro-4-[[[5-(4-pyridin-4-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 11620871
Nevirapin 4-substituted deriv. 4e
CID 464525
Nevirapin 2,4-Disubstituted deriv. 12b
CID 464563
Methyl 2-[4-[[[5-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-2-pyridinyl]amino]methyl]-3-fluorophenyl]-6-fluorobenzoate
CID 44411452
Methyl 2-fluoro-6-[3-fluoro-4-[[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 16047262
(S)-benzyl 4-(5-(2-aminophenylcarbamoyl)pyridin-2-yl)-2-methylpiperazine-1-carboxylate
CID 16066811
(R)-benzyl 4-(5-((2-aminophenyl)carbamoyl)pyridin-2-yl)-2-methylpiperazine-1-carboxylate
CID 16662634
(2S,5R)-benzyl 4-(5-((2-aminophenyl)carbamoyl)pyridin-2-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 16662687
(S)-benzyl 4-(5-((2-aminophenyl)carbamoyl)pyridin-2-yl)-2-isopropylpiperazine-1-carboxylate
CID 16662689
(S)-tert-butyl 4-(5-((2-aminophenyl)carbamoyl)pyridin-2-yl)-2-benzylpiperazine-1-carboxylate
CID 16662753
Benzyl 5-(5-((2-aminophenyl)carbamoyl)pyridin-2-yl)-2,5-diaza-bicyclo[4.2.0]octane-2-carboxylate
CID 16662755

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4-[5-[(2-amino-5-phenylphenyl)carbamoyl]-2-pyridinyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of benzyl (2S)-4-[5-[(2-amino-5-phenylphenyl)carbamoyl]-2-pyridinyl]-2-methylpiperazine-1-carboxylate (CID 16663079) is benzyl (2S)-4-[5-[(2-amino-5-phenylphenyl)carbamoyl]-2-pyridinyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-4-[5-[(2-amino-5-phenylphenyl)carbamoyl]-2-pyridinyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for benzyl (2S)-4-[5-[(2-amino-5-phenylphenyl)carbamoyl]-2-pyridinyl]-2-methylpiperazine-1-carboxylate is C[C@H]1CN(c2ccc(C(=O)Nc3cc(-c4ccccc4)ccc3N)cn2)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-4-[5-[(2-amino-5-phenylphenyl)carbamoyl]-2-pyridinyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is KESMZCYRWONIJD-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H31N5O3/c1-22-20-35(16-17-36(22)31(38)39-21-23-8-4-2-5-9-23)29-15-13-26(19-33-29)30(37)34-28-18-25(12-14-27(28)32)24-10-6-3-7-11-24/h2-15,18-19,22H,16-17,20-21,32H2,1H3,(H,34,37)/t22-/m0/s1.
What are the key properties of benzyl (2S)-4-[5-[(2-amino-5-phenylphenyl)carbamoyl]-2-pyridinyl]-2-methylpiperazine-1-carboxylate?
benzyl (2S)-4-[5-[(2-amino-5-phenylphenyl)carbamoyl]-2-pyridinyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 521.62 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-4-[5-[(2-amino-5-phenylphenyl)carbamoyl]-2-pyridinyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 16663079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).