2-[1-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid

C28H34N4O5 — CID 20737909

IUPAC2-[1-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCCC2C(=O)N2CCC(CC(=O)O)CC2)cc1
InChIInChI=1S/C28H34N4O5/c1-19-5-2-3-6-23(19)30-28(37)29-22-10-8-20(9-11-22)17-25(33)32-14-4-7-24(32)27(36)31-15-12-21(13-16-31)18-26(34)35/h2-3,5-6,8-11,21,24H,4,7,12-18H2,1H3,(H,34,35)(H2,29,30,37)
InChIKeyLYIQTSRHBZHIPH-UHFFFAOYSA-N
MW506.60 g/mol
LogP3.89
Rot. Bonds7

About 2-[1-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid

2-[1-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid (PubChem CID 20737909) has the molecular formula C28H34N4O5 and a molecular weight of 506.60 g/mol. Its IUPAC name is 2-[1-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid
PubChem CID20737909
Molecular FormulaC28H34N4O5
Molecular Weight506.60 g/mol
Exact Mass506.25
IUPAC Name2-[1-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCCC2C(=O)N2CCC(CC(=O)O)CC2)cc1
InChIInChI=1S/C28H34N4O5/c1-19-5-2-3-6-23(19)30-28(37)29-22-10-8-20(9-11-22)17-25(33)32-14-4-7-24(32)27(36)31-15-12-21(13-16-31)18-26(34)35/h2-3,5-6,8-11,21,24H,4,7,12-18H2,1H3,(H,34,35)(H2,29,30,37)
InChIKeyLYIQTSRHBZHIPH-UHFFFAOYSA-N
XLogP3.89
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid (CID 20737909) is 2-[1-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid is Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCCC2C(=O)N2CCC(CC(=O)O)CC2)cc1.
What is the InChIKey of 2-[1-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid?
The InChIKey is LYIQTSRHBZHIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O5/c1-19-5-2-3-6-23(19)30-28(37)29-22-10-8-20(9-11-22)17-25(33)32-14-4-7-24(32)27(36)31-15-12-21(13-16-31)18-26(34)35/h2-3,5-6,8-11,21,24H,4,7,12-18H2,1H3,(H,34,35)(H2,29,30,37).
What are the key properties of 2-[1-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid?
2-[1-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid has a molecular weight of 506.60 g/mol, XLogP of 3.89, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 20737909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).