2-[1-[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]piperidin-4-yl]acetic acid

C29H38N4O5 — CID 10142854

IUPAC2-[1-[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]piperidin-4-yl]acetic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N2CCC(CC(=O)O)CC2)cc1
InChIInChI=1S/C29H38N4O5/c1-19(2)16-25(28(37)33-14-12-22(13-15-33)18-27(35)36)31-26(34)17-21-8-10-23(11-9-21)30-29(38)32-24-7-5-4-6-20(24)3/h4-11,19,22,25H,12-18H2,1-3H3,(H,31,34)(H,35,36)(H2,30,32,38)/t25-/m0/s1
InChIKeyBNJREURCIDOWSG-VWLOTQADSA-N
MW522.65 g/mol
LogP4.43
Rot. Bonds10

About 2-[1-[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]piperidin-4-yl]acetic acid

2-[1-[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]piperidin-4-yl]acetic acid (PubChem CID 10142854) has the molecular formula C29H38N4O5 and a molecular weight of 522.65 g/mol. Its IUPAC name is 2-[1-[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]piperidin-4-yl]acetic acid
PubChem CID10142854
Molecular FormulaC29H38N4O5
Molecular Weight522.65 g/mol
Exact Mass522.28
IUPAC Name2-[1-[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]piperidin-4-yl]acetic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N2CCC(CC(=O)O)CC2)cc1
InChIInChI=1S/C29H38N4O5/c1-19(2)16-25(28(37)33-14-12-22(13-15-33)18-27(35)36)31-26(34)17-21-8-10-23(11-9-21)30-29(38)32-24-7-5-4-6-20(24)3/h4-11,19,22,25H,12-18H2,1-3H3,(H,31,34)(H,35,36)(H2,30,32,38)/t25-/m0/s1
InChIKeyBNJREURCIDOWSG-VWLOTQADSA-N
XLogP4.43
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 54.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]piperidin-4-yl]acetic acid (CID 10142854) is 2-[1-[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]piperidin-4-yl]acetic acid is Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N2CCC(CC(=O)O)CC2)cc1.
What is the InChIKey of 2-[1-[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]piperidin-4-yl]acetic acid?
The InChIKey is BNJREURCIDOWSG-VWLOTQADSA-N. The full InChI is InChI=1S/C29H38N4O5/c1-19(2)16-25(28(37)33-14-12-22(13-15-33)18-27(35)36)31-26(34)17-21-8-10-23(11-9-21)30-29(38)32-24-7-5-4-6-20(24)3/h4-11,19,22,25H,12-18H2,1-3H3,(H,31,34)(H,35,36)(H2,30,32,38)/t25-/m0/s1.
What are the key properties of 2-[1-[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]piperidin-4-yl]acetic acid?
2-[1-[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]piperidin-4-yl]acetic acid has a molecular weight of 522.65 g/mol, XLogP of 4.43, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 10142854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).