(2S,3S)-2-amino-N-(3,4-dimethylphenyl)-2-(4-fluorophenyl)-3-hydroxy-3-phenyl-N'-(5,6,7,8-tetrahydronaphthalen-2-yl)-N,N'-bis[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]butanediamide

C50H46F7N5O3 — CID 87241636

IUPAC(2S,3S)-2-amino-N-(3,4-dimethylphenyl)-2-(4-fluorophenyl)-3-hydroxy-3-phenyl-N'-(5,6,7,8-tetrahydronaphthalen-2-yl)-N,N'-bis[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]butanediamide
SMILESCc1ccc(N(CCc2ccc(C(F)(F)F)nc2)C(=O)[C@](N)(c2ccc(F)cc2)[C@](O)(C(=O)N(CCc2ccc(C(F)(F)F)nc2)c2ccc3c(c2)CCCC3)c2ccccc2)cc1C
InChIInChI=1S/C50H46F7N5O3/c1-32-12-20-41(28-33(32)2)61(26-24-34-13-22-43(59-30-34)49(52,53)54)45(63)47(58,38-16-18-40(51)19-17-38)48(65,39-10-4-3-5-11-39)46(64)62(42-21-15-36-8-6-7-9-37(36)29-42)27-25-35-14-23-44(60-31-35)50(55,56)57/h3-5,10-23,28-31,65H,6-9,24-27,58H2,1-2H3/t47-,48-/m1/s1
InChIKeyHEKCHVQZAXQFJQ-URZIEALYSA-N
MW897.94 g/mol
LogP9.74
Rot. Bonds13

About (2S,3S)-2-amino-N-(3,4-dimethylphenyl)-2-(4-fluorophenyl)-3-hydroxy-3-phenyl-N'-(5,6,7,8-tetrahydronaphthalen-2-yl)-N,N'-bis[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]butanediamide

(2S,3S)-2-amino-N-(3,4-dimethylphenyl)-2-(4-fluorophenyl)-3-hydroxy-3-phenyl-N'-(5,6,7,8-tetrahydronaphthalen-2-yl)-N,N'-bis[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]butanediamide (PubChem CID 87241636) has the molecular formula C50H46F7N5O3 and a molecular weight of 897.94 g/mol. Its IUPAC name is (2S,3S)-2-amino-N-(3,4-dimethylphenyl)-2-(4-fluorophenyl)-3-hydroxy-3-phenyl-N'-(5,6,7,8-tetrahydronaphthalen-2-yl)-N,N'-bis[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]butanediamide.

Molecular Properties

Compound Name(2S,3S)-2-amino-N-(3,4-dimethylphenyl)-2-(4-fluorophenyl)-3-hydroxy-3-phenyl-N'-(5,6,7,8-tetrahydronaphthalen-2-yl)-N,N'-bis[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]butanediamide
PubChem CID87241636
Molecular FormulaC50H46F7N5O3
Molecular Weight897.94 g/mol
Exact Mass897.35
IUPAC Name(2S,3S)-2-amino-N-(3,4-dimethylphenyl)-2-(4-fluorophenyl)-3-hydroxy-3-phenyl-N'-(5,6,7,8-tetrahydronaphthalen-2-yl)-N,N'-bis[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]butanediamide
SMILESCc1ccc(N(CCc2ccc(C(F)(F)F)nc2)C(=O)[C@](N)(c2ccc(F)cc2)[C@](O)(C(=O)N(CCc2ccc(C(F)(F)F)nc2)c2ccc3c(c2)CCCC3)c2ccccc2)cc1C
InChIInChI=1S/C50H46F7N5O3/c1-32-12-20-41(28-33(32)2)61(26-24-34-13-22-43(59-30-34)49(52,53)54)45(63)47(58,38-16-18-40(51)19-17-38)48(65,39-10-4-3-5-11-39)46(64)62(42-21-15-36-8-6-7-9-37(36)29-42)27-25-35-14-23-44(60-31-35)50(55,56)57/h3-5,10-23,28-31,65H,6-9,24-27,58H2,1-2H3/t47-,48-/m1/s1
InChIKeyHEKCHVQZAXQFJQ-URZIEALYSA-N
XLogP9.74
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.94
LogP ≤ 59.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,3S)-2-amino-N-(3,4-dimethylphenyl)-2-(4-fluorophenyl)-3-hydroxy-3-phenyl-N'-(5,6,7,8-tetrahydronaphthalen-2-yl)-N,N'-bis[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-N-(3,4-dimethylphenyl)-2-(4-fluorophenyl)-3-hydroxy-3-phenyl-N'-(5,6,7,8-tetrahydronaphthalen-2-yl)-N,N'-bis[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]butanediamide?
The IUPAC name of (2S,3S)-2-amino-N-(3,4-dimethylphenyl)-2-(4-fluorophenyl)-3-hydroxy-3-phenyl-N'-(5,6,7,8-tetrahydronaphthalen-2-yl)-N,N'-bis[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]butanediamide (CID 87241636) is (2S,3S)-2-amino-N-(3,4-dimethylphenyl)-2-(4-fluorophenyl)-3-hydroxy-3-phenyl-N'-(5,6,7,8-tetrahydronaphthalen-2-yl)-N,N'-bis[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]butanediamide.
What is the SMILES notation for (2S,3S)-2-amino-N-(3,4-dimethylphenyl)-2-(4-fluorophenyl)-3-hydroxy-3-phenyl-N'-(5,6,7,8-tetrahydronaphthalen-2-yl)-N,N'-bis[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]butanediamide?
The canonical SMILES for (2S,3S)-2-amino-N-(3,4-dimethylphenyl)-2-(4-fluorophenyl)-3-hydroxy-3-phenyl-N'-(5,6,7,8-tetrahydronaphthalen-2-yl)-N,N'-bis[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]butanediamide is Cc1ccc(N(CCc2ccc(C(F)(F)F)nc2)C(=O)[C@](N)(c2ccc(F)cc2)[C@](O)(C(=O)N(CCc2ccc(C(F)(F)F)nc2)c2ccc3c(c2)CCCC3)c2ccccc2)cc1C.
What is the InChIKey of (2S,3S)-2-amino-N-(3,4-dimethylphenyl)-2-(4-fluorophenyl)-3-hydroxy-3-phenyl-N'-(5,6,7,8-tetrahydronaphthalen-2-yl)-N,N'-bis[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]butanediamide?
The InChIKey is HEKCHVQZAXQFJQ-URZIEALYSA-N. The full InChI is InChI=1S/C50H46F7N5O3/c1-32-12-20-41(28-33(32)2)61(26-24-34-13-22-43(59-30-34)49(52,53)54)45(63)47(58,38-16-18-40(51)19-17-38)48(65,39-10-4-3-5-11-39)46(64)62(42-21-15-36-8-6-7-9-37(36)29-42)27-25-35-14-23-44(60-31-35)50(55,56)57/h3-5,10-23,28-31,65H,6-9,24-27,58H2,1-2H3/t47-,48-/m1/s1.
What are the key properties of (2S,3S)-2-amino-N-(3,4-dimethylphenyl)-2-(4-fluorophenyl)-3-hydroxy-3-phenyl-N'-(5,6,7,8-tetrahydronaphthalen-2-yl)-N,N'-bis[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]butanediamide?
(2S,3S)-2-amino-N-(3,4-dimethylphenyl)-2-(4-fluorophenyl)-3-hydroxy-3-phenyl-N'-(5,6,7,8-tetrahydronaphthalen-2-yl)-N,N'-bis[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]butanediamide has a molecular weight of 897.94 g/mol, XLogP of 9.74, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-N-(3,4-dimethylphenyl)-2-(4-fluorophenyl)-3-hydroxy-3-phenyl-N'-(5,6,7,8-tetrahydronaphthalen-2-yl)-N,N'-bis[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]butanediamide is sourced from PubChem (CID 87241636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).