(4R,5S)-4-(3-chlorophenyl)-5-(4-chlorophenyl)-5-[cyclopropyl(pyridin-2-ylmethyl)amino]pentanoic acid

C26H26Cl2N2O2 — CID 67999154

IUPAC(4R,5S)-4-(3-chlorophenyl)-5-(4-chlorophenyl)-5-[cyclopropyl(pyridin-2-ylmethyl)amino]pentanoic acid
SMILESO=C(O)CC[C@H](c1cccc(Cl)c1)[C@@H](c1ccc(Cl)cc1)N(Cc1ccccn1)C1CC1
InChIInChI=1S/C26H26Cl2N2O2/c27-20-9-7-18(8-10-20)26(30(23-11-12-23)17-22-6-1-2-15-29-22)24(13-14-25(31)32)19-4-3-5-21(28)16-19/h1-10,15-16,23-24,26H,11-14,17H2,(H,31,32)/t24-,26-/m1/s1
InChIKeyPWGDZOFLYJNHJD-AOYPEHQESA-N
MW469.41 g/mol
LogP6.74
Rot. Bonds10

About (4R,5S)-4-(3-chlorophenyl)-5-(4-chlorophenyl)-5-[cyclopropyl(pyridin-2-ylmethyl)amino]pentanoic acid

(4R,5S)-4-(3-chlorophenyl)-5-(4-chlorophenyl)-5-[cyclopropyl(pyridin-2-ylmethyl)amino]pentanoic acid (PubChem CID 67999154) has the molecular formula C26H26Cl2N2O2 and a molecular weight of 469.41 g/mol. Its IUPAC name is (4R,5S)-4-(3-chlorophenyl)-5-(4-chlorophenyl)-5-[cyclopropyl(pyridin-2-ylmethyl)amino]pentanoic acid.

Molecular Properties

Compound Name(4R,5S)-4-(3-chlorophenyl)-5-(4-chlorophenyl)-5-[cyclopropyl(pyridin-2-ylmethyl)amino]pentanoic acid
PubChem CID67999154
Molecular FormulaC26H26Cl2N2O2
Molecular Weight469.41 g/mol
Exact Mass468.14
IUPAC Name(4R,5S)-4-(3-chlorophenyl)-5-(4-chlorophenyl)-5-[cyclopropyl(pyridin-2-ylmethyl)amino]pentanoic acid
SMILESO=C(O)CC[C@H](c1cccc(Cl)c1)[C@@H](c1ccc(Cl)cc1)N(Cc1ccccn1)C1CC1
InChIInChI=1S/C26H26Cl2N2O2/c27-20-9-7-18(8-10-20)26(30(23-11-12-23)17-22-6-1-2-15-29-22)24(13-14-25(31)32)19-4-3-5-21(28)16-19/h1-10,15-16,23-24,26H,11-14,17H2,(H,31,32)/t24-,26-/m1/s1
InChIKeyPWGDZOFLYJNHJD-AOYPEHQESA-N
XLogP6.74
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.41
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-(3-chlorophenyl)-5-(4-chlorophenyl)-5-[cyclopropyl(pyridin-2-ylmethyl)amino]pentanoic acid?
The IUPAC name of (4R,5S)-4-(3-chlorophenyl)-5-(4-chlorophenyl)-5-[cyclopropyl(pyridin-2-ylmethyl)amino]pentanoic acid (CID 67999154) is (4R,5S)-4-(3-chlorophenyl)-5-(4-chlorophenyl)-5-[cyclopropyl(pyridin-2-ylmethyl)amino]pentanoic acid.
What is the SMILES notation for (4R,5S)-4-(3-chlorophenyl)-5-(4-chlorophenyl)-5-[cyclopropyl(pyridin-2-ylmethyl)amino]pentanoic acid?
The canonical SMILES for (4R,5S)-4-(3-chlorophenyl)-5-(4-chlorophenyl)-5-[cyclopropyl(pyridin-2-ylmethyl)amino]pentanoic acid is O=C(O)CC[C@H](c1cccc(Cl)c1)[C@@H](c1ccc(Cl)cc1)N(Cc1ccccn1)C1CC1.
What is the InChIKey of (4R,5S)-4-(3-chlorophenyl)-5-(4-chlorophenyl)-5-[cyclopropyl(pyridin-2-ylmethyl)amino]pentanoic acid?
The InChIKey is PWGDZOFLYJNHJD-AOYPEHQESA-N. The full InChI is InChI=1S/C26H26Cl2N2O2/c27-20-9-7-18(8-10-20)26(30(23-11-12-23)17-22-6-1-2-15-29-22)24(13-14-25(31)32)19-4-3-5-21(28)16-19/h1-10,15-16,23-24,26H,11-14,17H2,(H,31,32)/t24-,26-/m1/s1.
What are the key properties of (4R,5S)-4-(3-chlorophenyl)-5-(4-chlorophenyl)-5-[cyclopropyl(pyridin-2-ylmethyl)amino]pentanoic acid?
(4R,5S)-4-(3-chlorophenyl)-5-(4-chlorophenyl)-5-[cyclopropyl(pyridin-2-ylmethyl)amino]pentanoic acid has a molecular weight of 469.41 g/mol, XLogP of 6.74, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-(3-chlorophenyl)-5-(4-chlorophenyl)-5-[cyclopropyl(pyridin-2-ylmethyl)amino]pentanoic acid is sourced from PubChem (CID 67999154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).