(2S,3S)-2,3-diamino-N-[2-(4-chloro-3-fluorophenyl)ethyl]-N,N'-bis(3,4-dimethylphenyl)-N'-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-2,3-diphenylbutanediamide

C49H46ClF5N4O2 — CID 87551747

IUPAC(2S,3S)-2,3-diamino-N-[2-(4-chloro-3-fluorophenyl)ethyl]-N,N'-bis(3,4-dimethylphenyl)-N'-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-2,3-diphenylbutanediamide
SMILESCc1ccc(N(CCc2cc(F)cc(C(F)(F)F)c2)C(=O)[C@](N)(c2ccccc2)[C@](N)(C(=O)N(CCc2ccc(Cl)c(F)c2)c2ccc(C)c(C)c2)c2ccccc2)cc1C
InChIInChI=1S/C49H46ClF5N4O2/c1-31-15-18-41(25-33(31)3)58(23-21-35-17-20-43(50)44(52)29-35)45(60)47(56,37-11-7-5-8-12-37)48(57,38-13-9-6-10-14-38)46(61)59(42-19-16-32(2)34(4)26-42)24-22-36-27-39(49(53,54)55)30-40(51)28-36/h5-20,25-30H,21-24,56-57H2,1-4H3/t47-,48-/m1/s1
InChIKeyLWFCYXMKTWCLMJ-URZIEALYSA-N
MW853.38 g/mol
LogP10.43
Rot. Bonds13

About (2S,3S)-2,3-diamino-N-[2-(4-chloro-3-fluorophenyl)ethyl]-N,N'-bis(3,4-dimethylphenyl)-N'-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-2,3-diphenylbutanediamide

(2S,3S)-2,3-diamino-N-[2-(4-chloro-3-fluorophenyl)ethyl]-N,N'-bis(3,4-dimethylphenyl)-N'-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-2,3-diphenylbutanediamide (PubChem CID 87551747) has the molecular formula C49H46ClF5N4O2 and a molecular weight of 853.38 g/mol. Its IUPAC name is (2S,3S)-2,3-diamino-N-[2-(4-chloro-3-fluorophenyl)ethyl]-N,N'-bis(3,4-dimethylphenyl)-N'-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-2,3-diphenylbutanediamide.

Molecular Properties

Compound Name(2S,3S)-2,3-diamino-N-[2-(4-chloro-3-fluorophenyl)ethyl]-N,N'-bis(3,4-dimethylphenyl)-N'-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-2,3-diphenylbutanediamide
PubChem CID87551747
Molecular FormulaC49H46ClF5N4O2
Molecular Weight853.38 g/mol
Exact Mass852.32
IUPAC Name(2S,3S)-2,3-diamino-N-[2-(4-chloro-3-fluorophenyl)ethyl]-N,N'-bis(3,4-dimethylphenyl)-N'-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-2,3-diphenylbutanediamide
SMILESCc1ccc(N(CCc2cc(F)cc(C(F)(F)F)c2)C(=O)[C@](N)(c2ccccc2)[C@](N)(C(=O)N(CCc2ccc(Cl)c(F)c2)c2ccc(C)c(C)c2)c2ccccc2)cc1C
InChIInChI=1S/C49H46ClF5N4O2/c1-31-15-18-41(25-33(31)3)58(23-21-35-17-20-43(50)44(52)29-35)45(60)47(56,37-11-7-5-8-12-37)48(57,38-13-9-6-10-14-38)46(61)59(42-19-16-32(2)34(4)26-42)24-22-36-27-39(49(53,54)55)30-40(51)28-36/h5-20,25-30H,21-24,56-57H2,1-4H3/t47-,48-/m1/s1
InChIKeyLWFCYXMKTWCLMJ-URZIEALYSA-N
XLogP10.43
TPSA92.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.38
LogP ≤ 510.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,3S)-2,3-diamino-N-[2-(4-chloro-3-fluorophenyl)ethyl]-N,N'-bis(3,4-dimethylphenyl)-N'-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-2,3-diphenylbutanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-diamino-N-[2-(4-chloro-3-fluorophenyl)ethyl]-N,N'-bis(3,4-dimethylphenyl)-N'-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-2,3-diphenylbutanediamide?
The IUPAC name of (2S,3S)-2,3-diamino-N-[2-(4-chloro-3-fluorophenyl)ethyl]-N,N'-bis(3,4-dimethylphenyl)-N'-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-2,3-diphenylbutanediamide (CID 87551747) is (2S,3S)-2,3-diamino-N-[2-(4-chloro-3-fluorophenyl)ethyl]-N,N'-bis(3,4-dimethylphenyl)-N'-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-2,3-diphenylbutanediamide.
What is the SMILES notation for (2S,3S)-2,3-diamino-N-[2-(4-chloro-3-fluorophenyl)ethyl]-N,N'-bis(3,4-dimethylphenyl)-N'-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-2,3-diphenylbutanediamide?
The canonical SMILES for (2S,3S)-2,3-diamino-N-[2-(4-chloro-3-fluorophenyl)ethyl]-N,N'-bis(3,4-dimethylphenyl)-N'-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-2,3-diphenylbutanediamide is Cc1ccc(N(CCc2cc(F)cc(C(F)(F)F)c2)C(=O)[C@](N)(c2ccccc2)[C@](N)(C(=O)N(CCc2ccc(Cl)c(F)c2)c2ccc(C)c(C)c2)c2ccccc2)cc1C.
What is the InChIKey of (2S,3S)-2,3-diamino-N-[2-(4-chloro-3-fluorophenyl)ethyl]-N,N'-bis(3,4-dimethylphenyl)-N'-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-2,3-diphenylbutanediamide?
The InChIKey is LWFCYXMKTWCLMJ-URZIEALYSA-N. The full InChI is InChI=1S/C49H46ClF5N4O2/c1-31-15-18-41(25-33(31)3)58(23-21-35-17-20-43(50)44(52)29-35)45(60)47(56,37-11-7-5-8-12-37)48(57,38-13-9-6-10-14-38)46(61)59(42-19-16-32(2)34(4)26-42)24-22-36-27-39(49(53,54)55)30-40(51)28-36/h5-20,25-30H,21-24,56-57H2,1-4H3/t47-,48-/m1/s1.
What are the key properties of (2S,3S)-2,3-diamino-N-[2-(4-chloro-3-fluorophenyl)ethyl]-N,N'-bis(3,4-dimethylphenyl)-N'-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-2,3-diphenylbutanediamide?
(2S,3S)-2,3-diamino-N-[2-(4-chloro-3-fluorophenyl)ethyl]-N,N'-bis(3,4-dimethylphenyl)-N'-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-2,3-diphenylbutanediamide has a molecular weight of 853.38 g/mol, XLogP of 10.43, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3-diamino-N-[2-(4-chloro-3-fluorophenyl)ethyl]-N,N'-bis(3,4-dimethylphenyl)-N'-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-2,3-diphenylbutanediamide is sourced from PubChem (CID 87551747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).