1-[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]piperidine-4-carboxylic acid

C28H36N4O5 — CID 10142181

IUPAC1-[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]piperidine-4-carboxylic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C28H36N4O5/c1-18(2)16-24(26(34)32-14-12-21(13-15-32)27(35)36)30-25(33)17-20-8-10-22(11-9-20)29-28(37)31-23-7-5-4-6-19(23)3/h4-11,18,21,24H,12-17H2,1-3H3,(H,30,33)(H,35,36)(H2,29,31,37)/t24-/m0/s1
InChIKeyCZIOOKWWYFKPEF-DEOSSOPVSA-N
MW508.62 g/mol
LogP4.04
Rot. Bonds9

About 1-[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]piperidine-4-carboxylic acid

1-[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]piperidine-4-carboxylic acid (PubChem CID 10142181) has the molecular formula C28H36N4O5 and a molecular weight of 508.62 g/mol. Its IUPAC name is 1-[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]piperidine-4-carboxylic acid
PubChem CID10142181
Molecular FormulaC28H36N4O5
Molecular Weight508.62 g/mol
Exact Mass508.27
IUPAC Name1-[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]piperidine-4-carboxylic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C28H36N4O5/c1-18(2)16-24(26(34)32-14-12-21(13-15-32)27(35)36)30-25(33)17-20-8-10-22(11-9-20)29-28(37)31-23-7-5-4-6-19(23)3/h4-11,18,21,24H,12-17H2,1-3H3,(H,30,33)(H,35,36)(H2,29,31,37)/t24-/m0/s1
InChIKeyCZIOOKWWYFKPEF-DEOSSOPVSA-N
XLogP4.04
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 54.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]piperidine-4-carboxylic acid (CID 10142181) is 1-[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]piperidine-4-carboxylic acid is Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]piperidine-4-carboxylic acid?
The InChIKey is CZIOOKWWYFKPEF-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H36N4O5/c1-18(2)16-24(26(34)32-14-12-21(13-15-32)27(35)36)30-25(33)17-20-8-10-22(11-9-20)29-28(37)31-23-7-5-4-6-19(23)3/h4-11,18,21,24H,12-17H2,1-3H3,(H,30,33)(H,35,36)(H2,29,31,37)/t24-/m0/s1.
What are the key properties of 1-[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]piperidine-4-carboxylic acid?
1-[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]piperidine-4-carboxylic acid has a molecular weight of 508.62 g/mol, XLogP of 4.04, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 10142181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).