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

C27H30Cl2N2O5 — CID 123642802

IUPAC(3R)-3-[cyclopropylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid
SMILESCc1cc(CN(CC2CC2)[C@H](CC(=O)O)c2ccc(Cl)c(Cl)c2)ccc1OCCn1c(O)ccc1O
InChIInChI=1S/C27H30Cl2N2O5/c1-17-12-19(4-7-24(17)36-11-10-31-25(32)8-9-26(31)33)16-30(15-18-2-3-18)23(14-27(34)35)20-5-6-21(28)22(29)13-20/h4-9,12-13,18,23,32-33H,2-3,10-11,14-16H2,1H3,(H,34,35)/t23-/m1/s1
InChIKeyLVCHXRJRDKDMJC-HSZRJFAPSA-N
MW533.45 g/mol
LogP6.02
Rot. Bonds12

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

(3R)-3-[cyclopropylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid (PubChem CID 123642802) has the molecular formula C27H30Cl2N2O5 and a molecular weight of 533.45 g/mol. Its IUPAC name is (3R)-3-[cyclopropylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid.

Molecular Properties

Compound Name(3R)-3-[cyclopropylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid
PubChem CID123642802
Molecular FormulaC27H30Cl2N2O5
Molecular Weight533.45 g/mol
Exact Mass532.15
IUPAC Name(3R)-3-[cyclopropylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid
SMILESCc1cc(CN(CC2CC2)[C@H](CC(=O)O)c2ccc(Cl)c(Cl)c2)ccc1OCCn1c(O)ccc1O
InChIInChI=1S/C27H30Cl2N2O5/c1-17-12-19(4-7-24(17)36-11-10-31-25(32)8-9-26(31)33)16-30(15-18-2-3-18)23(14-27(34)35)20-5-6-21(28)22(29)13-20/h4-9,12-13,18,23,32-33H,2-3,10-11,14-16H2,1H3,(H,34,35)/t23-/m1/s1
InChIKeyLVCHXRJRDKDMJC-HSZRJFAPSA-N
XLogP6.02
TPSA95.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.45
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[cyclopropylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid?
The IUPAC name of (3R)-3-[cyclopropylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid (CID 123642802) is (3R)-3-[cyclopropylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid.
What is the SMILES notation for (3R)-3-[cyclopropylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid?
The canonical SMILES for (3R)-3-[cyclopropylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid is Cc1cc(CN(CC2CC2)[C@H](CC(=O)O)c2ccc(Cl)c(Cl)c2)ccc1OCCn1c(O)ccc1O.
What is the InChIKey of (3R)-3-[cyclopropylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid?
The InChIKey is LVCHXRJRDKDMJC-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H30Cl2N2O5/c1-17-12-19(4-7-24(17)36-11-10-31-25(32)8-9-26(31)33)16-30(15-18-2-3-18)23(14-27(34)35)20-5-6-21(28)22(29)13-20/h4-9,12-13,18,23,32-33H,2-3,10-11,14-16H2,1H3,(H,34,35)/t23-/m1/s1.
What are the key properties of (3R)-3-[cyclopropylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid?
(3R)-3-[cyclopropylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid has a molecular weight of 533.45 g/mol, XLogP of 6.02, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[cyclopropylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid is sourced from PubChem (CID 123642802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).