2-[(2S)-4-carboxy-2-[(6-cyclopropyl-2-phenylpyrimidine-4-carbonyl)amino]butanoyl]piperazine-1-carboxylic acid

C24H27N5O6 — CID 157414288

IUPAC2-[(2S)-4-carboxy-2-[(6-cyclopropyl-2-phenylpyrimidine-4-carbonyl)amino]butanoyl]piperazine-1-carboxylic acid
SMILESO=C(O)CC[C@H](NC(=O)c1cc(C2CC2)nc(-c2ccccc2)n1)C(=O)C1CNCCN1C(=O)O
InChIInChI=1S/C24H27N5O6/c30-20(31)9-8-16(21(32)19-13-25-10-11-29(19)24(34)35)28-23(33)18-12-17(14-6-7-14)26-22(27-18)15-4-2-1-3-5-15/h1-5,12,14,16,19,25H,6-11,13H2,(H,28,33)(H,30,31)(H,34,35)/t16-,19?/m0/s1
InChIKeyBOQSQOXRMPBFRM-UCFFOFKASA-N
MW481.51 g/mol
LogP1.51
Rot. Bonds9

About 2-[(2S)-4-carboxy-2-[(6-cyclopropyl-2-phenylpyrimidine-4-carbonyl)amino]butanoyl]piperazine-1-carboxylic acid

2-[(2S)-4-carboxy-2-[(6-cyclopropyl-2-phenylpyrimidine-4-carbonyl)amino]butanoyl]piperazine-1-carboxylic acid (PubChem CID 157414288) has the molecular formula C24H27N5O6 and a molecular weight of 481.51 g/mol. Its IUPAC name is 2-[(2S)-4-carboxy-2-[(6-cyclopropyl-2-phenylpyrimidine-4-carbonyl)amino]butanoyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-[(2S)-4-carboxy-2-[(6-cyclopropyl-2-phenylpyrimidine-4-carbonyl)amino]butanoyl]piperazine-1-carboxylic acid
PubChem CID157414288
Molecular FormulaC24H27N5O6
Molecular Weight481.51 g/mol
Exact Mass481.20
IUPAC Name2-[(2S)-4-carboxy-2-[(6-cyclopropyl-2-phenylpyrimidine-4-carbonyl)amino]butanoyl]piperazine-1-carboxylic acid
SMILESO=C(O)CC[C@H](NC(=O)c1cc(C2CC2)nc(-c2ccccc2)n1)C(=O)C1CNCCN1C(=O)O
InChIInChI=1S/C24H27N5O6/c30-20(31)9-8-16(21(32)19-13-25-10-11-29(19)24(34)35)28-23(33)18-12-17(14-6-7-14)26-22(27-18)15-4-2-1-3-5-15/h1-5,12,14,16,19,25H,6-11,13H2,(H,28,33)(H,30,31)(H,34,35)/t16-,19?/m0/s1
InChIKeyBOQSQOXRMPBFRM-UCFFOFKASA-N
XLogP1.51
TPSA161.82 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[(2S)-4-carboxy-2-[(6-cyclopropyl-2-phenylpyrimidine-4-carbonyl)amino]butanoyl]piperazine-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

5-(1-ethoxycarbonylpiperazin-2-yl)-5-oxo-4-[(2-phenyl-6-piperidin-4-yloxypyrimidine-4-carbonyl)amino]pentanoic acid
CID 67443738
4-[2-[(6-cyclopropyl-2-phenylpyrimidine-4-carbonyl)amino]acetyl]piperazine-1-carboxylic acid
CID 174541833
5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-piperidin-4-yloxypyrimidine-4-carbonyl)amino]pentanoic acid
CID 67444124
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-piperazin-1-ylpyrimidine-4-carbonyl)amino]pentanoic acid;dihydrochloride
CID 67463550
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[2-(hydroxymethyl)cyclopropyl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
CID 67461053
4-[[6-(cyclopropanecarbonylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 67462201
5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-pyridin-4-ylpyrimidine-4-carbonyl)amino]pentanoic acid
CID 67462276
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(ethylsulfonylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
CID 69258673
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[(4-hydroxycyclohexyl)amino]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
CID 67461119
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[(6-methoxy-2-phenylpyrimidine-4-carbonyl)amino]-5-oxopentanoic acid
CID 67462583
(4S)-4-[(6-cyclohexyloxy-2-phenylpyrimidine-4-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 67458394
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-hydroxypiperidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid;hydrochloride
CID 67462021

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-carboxy-2-[(6-cyclopropyl-2-phenylpyrimidine-4-carbonyl)amino]butanoyl]piperazine-1-carboxylic acid?
The IUPAC name of 2-[(2S)-4-carboxy-2-[(6-cyclopropyl-2-phenylpyrimidine-4-carbonyl)amino]butanoyl]piperazine-1-carboxylic acid (CID 157414288) is 2-[(2S)-4-carboxy-2-[(6-cyclopropyl-2-phenylpyrimidine-4-carbonyl)amino]butanoyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 2-[(2S)-4-carboxy-2-[(6-cyclopropyl-2-phenylpyrimidine-4-carbonyl)amino]butanoyl]piperazine-1-carboxylic acid?
The canonical SMILES for 2-[(2S)-4-carboxy-2-[(6-cyclopropyl-2-phenylpyrimidine-4-carbonyl)amino]butanoyl]piperazine-1-carboxylic acid is O=C(O)CC[C@H](NC(=O)c1cc(C2CC2)nc(-c2ccccc2)n1)C(=O)C1CNCCN1C(=O)O.
What is the InChIKey of 2-[(2S)-4-carboxy-2-[(6-cyclopropyl-2-phenylpyrimidine-4-carbonyl)amino]butanoyl]piperazine-1-carboxylic acid?
The InChIKey is BOQSQOXRMPBFRM-UCFFOFKASA-N. The full InChI is InChI=1S/C24H27N5O6/c30-20(31)9-8-16(21(32)19-13-25-10-11-29(19)24(34)35)28-23(33)18-12-17(14-6-7-14)26-22(27-18)15-4-2-1-3-5-15/h1-5,12,14,16,19,25H,6-11,13H2,(H,28,33)(H,30,31)(H,34,35)/t16-,19?/m0/s1.
What are the key properties of 2-[(2S)-4-carboxy-2-[(6-cyclopropyl-2-phenylpyrimidine-4-carbonyl)amino]butanoyl]piperazine-1-carboxylic acid?
2-[(2S)-4-carboxy-2-[(6-cyclopropyl-2-phenylpyrimidine-4-carbonyl)amino]butanoyl]piperazine-1-carboxylic acid has a molecular weight of 481.51 g/mol, XLogP of 1.51, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-carboxy-2-[(6-cyclopropyl-2-phenylpyrimidine-4-carbonyl)amino]butanoyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 157414288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).