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

C26H27Cl2FN2O5 — CID 123215477

IUPAC3-[cyclopropylmethyl-[[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)CC1CC1
InChIInChI=1S/C26H27Cl2FN2O5/c27-19-5-4-18(12-20(19)28)22(13-26(34)35)30(14-16-1-2-16)15-17-3-6-23(21(29)11-17)36-10-9-31-24(32)7-8-25(31)33/h3-8,11-12,16,22,32-33H,1-2,9-10,13-15H2,(H,34,35)
InChIKeyRONNYABMFWUKOL-UHFFFAOYSA-N
MW537.42 g/mol
LogP5.85
Rot. Bonds12

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

3-[cyclopropylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid (PubChem CID 123215477) has the molecular formula C26H27Cl2FN2O5 and a molecular weight of 537.42 g/mol. Its IUPAC name is 3-[cyclopropylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[cyclopropylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid
PubChem CID123215477
Molecular FormulaC26H27Cl2FN2O5
Molecular Weight537.42 g/mol
Exact Mass536.13
IUPAC Name3-[cyclopropylmethyl-[[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)CC1CC1
InChIInChI=1S/C26H27Cl2FN2O5/c27-19-5-4-18(12-20(19)28)22(13-26(34)35)30(14-16-1-2-16)15-17-3-6-23(21(29)11-17)36-10-9-31-24(32)7-8-25(31)33/h3-8,11-12,16,22,32-33H,1-2,9-10,13-15H2,(H,34,35)
InChIKeyRONNYABMFWUKOL-UHFFFAOYSA-N
XLogP5.85
TPSA95.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.42
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid?
The IUPAC name of 3-[cyclopropylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid (CID 123215477) is 3-[cyclopropylmethyl-[[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-[cyclopropylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid?
The canonical SMILES for 3-[cyclopropylmethyl-[[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)CC1CC1.
What is the InChIKey of 3-[cyclopropylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid?
The InChIKey is RONNYABMFWUKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2FN2O5/c27-19-5-4-18(12-20(19)28)22(13-26(34)35)30(14-16-1-2-16)15-17-3-6-23(21(29)11-17)36-10-9-31-24(32)7-8-25(31)33/h3-8,11-12,16,22,32-33H,1-2,9-10,13-15H2,(H,34,35).
What are the key properties of 3-[cyclopropylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid?
3-[cyclopropylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid has a molecular weight of 537.42 g/mol, XLogP of 5.85, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid is sourced from PubChem (CID 123215477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).