(2R,3R,5S)-4-amino-3-[5-chloro-6-(3-chloro-5-fluorophenyl)-2-(2-hydroxyethoxy)cyclohexa-1,5-dien-1-yl]-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide

C28H40Cl2FN3O5 — CID 163562676

IUPAC(2R,3R,5S)-4-amino-3-[5-chloro-6-(3-chloro-5-fluorophenyl)-2-(2-hydroxyethoxy)cyclohexa-1,5-dien-1-yl]-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](C2=C(OCCO)CCC(Cl)=C2c2cc(F)cc(Cl)c2)C1N
InChIInChI=1S/C28H40Cl2FN3O5/c1-28(2,3)13-20-25(32)24(26(34-20)27(38)33-7-6-18(37)14-36)23-21(39-9-8-35)5-4-19(30)22(23)15-10-16(29)12-17(31)11-15/h10-12,18,20,24-26,34-37H,4-9,13-14,32H2,1-3H3,(H,33,38)/t18-,20-,24+,25?,26+/m0/s1
InChIKeyFSOWFAZXJGCPLJ-LXHIBOIYSA-N
MW588.55 g/mol
LogP3.07
Rot. Bonds11

About (2R,3R,5S)-4-amino-3-[5-chloro-6-(3-chloro-5-fluorophenyl)-2-(2-hydroxyethoxy)cyclohexa-1,5-dien-1-yl]-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide

(2R,3R,5S)-4-amino-3-[5-chloro-6-(3-chloro-5-fluorophenyl)-2-(2-hydroxyethoxy)cyclohexa-1,5-dien-1-yl]-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide (PubChem CID 163562676) has the molecular formula C28H40Cl2FN3O5 and a molecular weight of 588.55 g/mol. Its IUPAC name is (2R,3R,5S)-4-amino-3-[5-chloro-6-(3-chloro-5-fluorophenyl)-2-(2-hydroxyethoxy)cyclohexa-1,5-dien-1-yl]-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,3R,5S)-4-amino-3-[5-chloro-6-(3-chloro-5-fluorophenyl)-2-(2-hydroxyethoxy)cyclohexa-1,5-dien-1-yl]-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
PubChem CID163562676
Molecular FormulaC28H40Cl2FN3O5
Molecular Weight588.55 g/mol
Exact Mass587.23
IUPAC Name(2R,3R,5S)-4-amino-3-[5-chloro-6-(3-chloro-5-fluorophenyl)-2-(2-hydroxyethoxy)cyclohexa-1,5-dien-1-yl]-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](C2=C(OCCO)CCC(Cl)=C2c2cc(F)cc(Cl)c2)C1N
InChIInChI=1S/C28H40Cl2FN3O5/c1-28(2,3)13-20-25(32)24(26(34-20)27(38)33-7-6-18(37)14-36)23-21(39-9-8-35)5-4-19(30)22(23)15-10-16(29)12-17(31)11-15/h10-12,18,20,24-26,34-37H,4-9,13-14,32H2,1-3H3,(H,33,38)/t18-,20-,24+,25?,26+/m0/s1
InChIKeyFSOWFAZXJGCPLJ-LXHIBOIYSA-N
XLogP3.07
TPSA137.07 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.55
LogP ≤ 53.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (2R,3R,5S)-4-amino-3-[5-chloro-6-(3-chloro-5-fluorophenyl)-2-(2-hydroxyethoxy)cyclohexa-1,5-dien-1-yl]-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,5S)-4-amino-3-[5-chloro-6-(3-chloro-5-fluorophenyl)-2-(2-hydroxyethoxy)cyclohexa-1,5-dien-1-yl]-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R,3R,5S)-4-amino-3-[5-chloro-6-(3-chloro-5-fluorophenyl)-2-(2-hydroxyethoxy)cyclohexa-1,5-dien-1-yl]-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide (CID 163562676) is (2R,3R,5S)-4-amino-3-[5-chloro-6-(3-chloro-5-fluorophenyl)-2-(2-hydroxyethoxy)cyclohexa-1,5-dien-1-yl]-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,3R,5S)-4-amino-3-[5-chloro-6-(3-chloro-5-fluorophenyl)-2-(2-hydroxyethoxy)cyclohexa-1,5-dien-1-yl]-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,3R,5S)-4-amino-3-[5-chloro-6-(3-chloro-5-fluorophenyl)-2-(2-hydroxyethoxy)cyclohexa-1,5-dien-1-yl]-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide is CC(C)(C)C[C@@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](C2=C(OCCO)CCC(Cl)=C2c2cc(F)cc(Cl)c2)C1N.
What is the InChIKey of (2R,3R,5S)-4-amino-3-[5-chloro-6-(3-chloro-5-fluorophenyl)-2-(2-hydroxyethoxy)cyclohexa-1,5-dien-1-yl]-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?
The InChIKey is FSOWFAZXJGCPLJ-LXHIBOIYSA-N. The full InChI is InChI=1S/C28H40Cl2FN3O5/c1-28(2,3)13-20-25(32)24(26(34-20)27(38)33-7-6-18(37)14-36)23-21(39-9-8-35)5-4-19(30)22(23)15-10-16(29)12-17(31)11-15/h10-12,18,20,24-26,34-37H,4-9,13-14,32H2,1-3H3,(H,33,38)/t18-,20-,24+,25?,26+/m0/s1.
What are the key properties of (2R,3R,5S)-4-amino-3-[5-chloro-6-(3-chloro-5-fluorophenyl)-2-(2-hydroxyethoxy)cyclohexa-1,5-dien-1-yl]-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?
(2R,3R,5S)-4-amino-3-[5-chloro-6-(3-chloro-5-fluorophenyl)-2-(2-hydroxyethoxy)cyclohexa-1,5-dien-1-yl]-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide has a molecular weight of 588.55 g/mol, XLogP of 3.07, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5S)-4-amino-3-[5-chloro-6-(3-chloro-5-fluorophenyl)-2-(2-hydroxyethoxy)cyclohexa-1,5-dien-1-yl]-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 163562676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).