2-[4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid

C28H37N5O5 — CID 20737953

IUPAC2-[4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid
SMILESCOc1cc(CC(=O)N2CCCC2CN2CCN(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C28H37N5O5/c1-20-6-3-4-8-23(20)29-28(37)30-24-10-9-21(16-25(24)38-2)17-26(34)33-11-5-7-22(33)18-31-12-14-32(15-13-31)19-27(35)36/h3-4,6,8-10,16,22H,5,7,11-15,17-19H2,1-2H3,(H,35,36)(H2,29,30,37)
InChIKeyGCTCMPMLQFPTJM-UHFFFAOYSA-N
MW523.63 g/mol
LogP2.88
Rot. Bonds9

About 2-[4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid

2-[4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid (PubChem CID 20737953) has the molecular formula C28H37N5O5 and a molecular weight of 523.63 g/mol. Its IUPAC name is 2-[4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid
PubChem CID20737953
Molecular FormulaC28H37N5O5
Molecular Weight523.63 g/mol
Exact Mass523.28
IUPAC Name2-[4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid
SMILESCOc1cc(CC(=O)N2CCCC2CN2CCN(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C28H37N5O5/c1-20-6-3-4-8-23(20)29-28(37)30-24-10-9-21(16-25(24)38-2)17-26(34)33-11-5-7-22(33)18-31-12-14-32(15-13-31)19-27(35)36/h3-4,6,8-10,16,22H,5,7,11-15,17-19H2,1-2H3,(H,35,36)(H2,29,30,37)
InChIKeyGCTCMPMLQFPTJM-UHFFFAOYSA-N
XLogP2.88
TPSA114.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.63
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid (CID 20737953) is 2-[4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid is COc1cc(CC(=O)N2CCCC2CN2CCN(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C.
What is the InChIKey of 2-[4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid?
The InChIKey is GCTCMPMLQFPTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O5/c1-20-6-3-4-8-23(20)29-28(37)30-24-10-9-21(16-25(24)38-2)17-26(34)33-11-5-7-22(33)18-31-12-14-32(15-13-31)19-27(35)36/h3-4,6,8-10,16,22H,5,7,11-15,17-19H2,1-2H3,(H,35,36)(H2,29,30,37).
What are the key properties of 2-[4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid?
2-[4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid has a molecular weight of 523.63 g/mol, XLogP of 2.88, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 20737953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).