3-[cyclopentylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid

C28H31Cl2FN2O5 — CID 123201553

IUPAC3-[cyclopentylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid
SMILESO=C(O)CC(c1ccc(Cl)c(Cl)c1)N(Cc1ccc(OCCn2c(O)ccc2O)c(F)c1)CC1CCCC1
InChIInChI=1S/C28H31Cl2FN2O5/c29-21-7-6-20(14-22(21)30)24(15-28(36)37)32(16-18-3-1-2-4-18)17-19-5-8-25(23(31)13-19)38-12-11-33-26(34)9-10-27(33)35/h5-10,13-14,18,24,34-35H,1-4,11-12,15-17H2,(H,36,37)
InChIKeyLQDOCQCNGWZMSD-UHFFFAOYSA-N
MW565.47 g/mol
LogP6.63
Rot. Bonds12

About 3-[cyclopentylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid

3-[cyclopentylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid (PubChem CID 123201553) has the molecular formula C28H31Cl2FN2O5 and a molecular weight of 565.47 g/mol. Its IUPAC name is 3-[cyclopentylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[cyclopentylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid
PubChem CID123201553
Molecular FormulaC28H31Cl2FN2O5
Molecular Weight565.47 g/mol
Exact Mass564.16
IUPAC Name3-[cyclopentylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid
SMILESO=C(O)CC(c1ccc(Cl)c(Cl)c1)N(Cc1ccc(OCCn2c(O)ccc2O)c(F)c1)CC1CCCC1
InChIInChI=1S/C28H31Cl2FN2O5/c29-21-7-6-20(14-22(21)30)24(15-28(36)37)32(16-18-3-1-2-4-18)17-19-5-8-25(23(31)13-19)38-12-11-33-26(34)9-10-27(33)35/h5-10,13-14,18,24,34-35H,1-4,11-12,15-17H2,(H,36,37)
InChIKeyLQDOCQCNGWZMSD-UHFFFAOYSA-N
XLogP6.63
TPSA95.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.47
LogP ≤ 56.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopentylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid?
The IUPAC name of 3-[cyclopentylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid (CID 123201553) is 3-[cyclopentylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid.
What is the SMILES notation for 3-[cyclopentylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid?
The canonical SMILES for 3-[cyclopentylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid is O=C(O)CC(c1ccc(Cl)c(Cl)c1)N(Cc1ccc(OCCn2c(O)ccc2O)c(F)c1)CC1CCCC1.
What is the InChIKey of 3-[cyclopentylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid?
The InChIKey is LQDOCQCNGWZMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2FN2O5/c29-21-7-6-20(14-22(21)30)24(15-28(36)37)32(16-18-3-1-2-4-18)17-19-5-8-25(23(31)13-19)38-12-11-33-26(34)9-10-27(33)35/h5-10,13-14,18,24,34-35H,1-4,11-12,15-17H2,(H,36,37).
What are the key properties of 3-[cyclopentylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid?
3-[cyclopentylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid has a molecular weight of 565.47 g/mol, XLogP of 6.63, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopentylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid is sourced from PubChem (CID 123201553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).