benzyl (3S)-3-[3-(2-amino-6-methyl-4-pyridinyl)propanoyl]-4-[(2R)-2-amino-4-phenylbutanoyl]piperazine-1-carboxylate

C31H37N5O4 — CID 161172685

IUPACbenzyl (3S)-3-[3-(2-amino-6-methyl-4-pyridinyl)propanoyl]-4-[(2R)-2-amino-4-phenylbutanoyl]piperazine-1-carboxylate
SMILESCc1cc(CCC(=O)[C@@H]2CN(C(=O)OCc3ccccc3)CCN2C(=O)[C@H](N)CCc2ccccc2)cc(N)n1
InChIInChI=1S/C31H37N5O4/c1-22-18-25(19-29(33)34-22)13-15-28(37)27-20-35(31(39)40-21-24-10-6-3-7-11-24)16-17-36(27)30(38)26(32)14-12-23-8-4-2-5-9-23/h2-11,18-19,26-27H,12-17,20-21,32H2,1H3,(H2,33,34)/t26-,27+/m1/s1
InChIKeyURJYMXSUOPAPTR-SXOMAYOGSA-N
MW543.67 g/mol
LogP3.28
Rot. Bonds10

About benzyl (3S)-3-[3-(2-amino-6-methyl-4-pyridinyl)propanoyl]-4-[(2R)-2-amino-4-phenylbutanoyl]piperazine-1-carboxylate

benzyl (3S)-3-[3-(2-amino-6-methyl-4-pyridinyl)propanoyl]-4-[(2R)-2-amino-4-phenylbutanoyl]piperazine-1-carboxylate (PubChem CID 161172685) has the molecular formula C31H37N5O4 and a molecular weight of 543.67 g/mol. Its IUPAC name is benzyl (3S)-3-[3-(2-amino-6-methyl-4-pyridinyl)propanoyl]-4-[(2R)-2-amino-4-phenylbutanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-3-[3-(2-amino-6-methyl-4-pyridinyl)propanoyl]-4-[(2R)-2-amino-4-phenylbutanoyl]piperazine-1-carboxylate
PubChem CID161172685
Molecular FormulaC31H37N5O4
Molecular Weight543.67 g/mol
Exact Mass543.28
IUPAC Namebenzyl (3S)-3-[3-(2-amino-6-methyl-4-pyridinyl)propanoyl]-4-[(2R)-2-amino-4-phenylbutanoyl]piperazine-1-carboxylate
SMILESCc1cc(CCC(=O)[C@@H]2CN(C(=O)OCc3ccccc3)CCN2C(=O)[C@H](N)CCc2ccccc2)cc(N)n1
InChIInChI=1S/C31H37N5O4/c1-22-18-25(19-29(33)34-22)13-15-28(37)27-20-35(31(39)40-21-24-10-6-3-7-11-24)16-17-36(27)30(38)26(32)14-12-23-8-4-2-5-9-23/h2-11,18-19,26-27H,12-17,20-21,32H2,1H3,(H2,33,34)/t26-,27+/m1/s1
InChIKeyURJYMXSUOPAPTR-SXOMAYOGSA-N
XLogP3.28
TPSA131.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.67
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl (3S)-4-[(2S)-2-amino-3-methylbutanoyl]-3-methylpiperazine-1-carboxylate
CID 96554985
(2S)-1-[(2S)-2-amino-4-phenylbutanoyl]piperidine-2-carboxylic acid
CID 104984557
dibenzyl 2-(2-amino-2-hydroxyethyl)piperazine-1,4-dicarboxylate
CID 141471829
ethyl 4-[(2S)-2-amino-4-phenylmethoxybutanoyl]piperazine-1-carboxylate
CID 66856329
benzyl 3-(2-amino-3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 170885033
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
(2S)-1-benzyl-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 51440417
(2R)-2-amino-1-[(2S,4R)-2-[3-(1-methylbenzotriazol-5-yl)propanoyl]-4-phenoxypyrrolidin-1-yl]-4-phenylbutan-1-one
CID 167554594
1-O-benzyl 2-O-methyl 4-[(2S)-2-amino-3-methylbutanoyl]piperazine-1,2-dicarboxylate
CID 66568140
benzyl aziridine-1-carboxylate;silane
CID 158496499
(2S,4R)-1-(2-amino-4-phenylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 104984416
benzyl (3R)-3-[(1S)-1-aminoethyl]pyrrolidine-1-carboxylate
CID 86674568

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-[3-(2-amino-6-methyl-4-pyridinyl)propanoyl]-4-[(2R)-2-amino-4-phenylbutanoyl]piperazine-1-carboxylate?
The IUPAC name of benzyl (3S)-3-[3-(2-amino-6-methyl-4-pyridinyl)propanoyl]-4-[(2R)-2-amino-4-phenylbutanoyl]piperazine-1-carboxylate (CID 161172685) is benzyl (3S)-3-[3-(2-amino-6-methyl-4-pyridinyl)propanoyl]-4-[(2R)-2-amino-4-phenylbutanoyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl (3S)-3-[3-(2-amino-6-methyl-4-pyridinyl)propanoyl]-4-[(2R)-2-amino-4-phenylbutanoyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl (3S)-3-[3-(2-amino-6-methyl-4-pyridinyl)propanoyl]-4-[(2R)-2-amino-4-phenylbutanoyl]piperazine-1-carboxylate is Cc1cc(CCC(=O)[C@@H]2CN(C(=O)OCc3ccccc3)CCN2C(=O)[C@H](N)CCc2ccccc2)cc(N)n1.
What is the InChIKey of benzyl (3S)-3-[3-(2-amino-6-methyl-4-pyridinyl)propanoyl]-4-[(2R)-2-amino-4-phenylbutanoyl]piperazine-1-carboxylate?
The InChIKey is URJYMXSUOPAPTR-SXOMAYOGSA-N. The full InChI is InChI=1S/C31H37N5O4/c1-22-18-25(19-29(33)34-22)13-15-28(37)27-20-35(31(39)40-21-24-10-6-3-7-11-24)16-17-36(27)30(38)26(32)14-12-23-8-4-2-5-9-23/h2-11,18-19,26-27H,12-17,20-21,32H2,1H3,(H2,33,34)/t26-,27+/m1/s1.
What are the key properties of benzyl (3S)-3-[3-(2-amino-6-methyl-4-pyridinyl)propanoyl]-4-[(2R)-2-amino-4-phenylbutanoyl]piperazine-1-carboxylate?
benzyl (3S)-3-[3-(2-amino-6-methyl-4-pyridinyl)propanoyl]-4-[(2R)-2-amino-4-phenylbutanoyl]piperazine-1-carboxylate has a molecular weight of 543.67 g/mol, XLogP of 3.28, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-[3-(2-amino-6-methyl-4-pyridinyl)propanoyl]-4-[(2R)-2-amino-4-phenylbutanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 161172685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).