N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-(trifluoromethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide

C36H37F3N4O4 — CID 71185671

IUPACN-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-(trifluoromethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide
SMILESCCOc1ccc(C[C@@H](NC(=O)c2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C36H37F3N4O4/c1-2-47-29-17-14-25(15-18-29)21-32(42-33(44)27-11-7-4-8-12-27)35(46)43-31(20-24-9-5-3-6-10-24)34(45)41-23-26-13-16-28(22-40)30(19-26)36(37,38)39/h3-19,31-32H,2,20-23,40H2,1H3,(H,41,45)(H,42,44)(H,43,46)/t31-,32+/m0/s1
InChIKeyKEMDZFGHDRNLTH-AJQTZOPKSA-N
MW646.71 g/mol
LogP4.95
Rot. Bonds14

About N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-(trifluoromethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide

N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-(trifluoromethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide (PubChem CID 71185671) has the molecular formula C36H37F3N4O4 and a molecular weight of 646.71 g/mol. Its IUPAC name is N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-(trifluoromethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-(trifluoromethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide
PubChem CID71185671
Molecular FormulaC36H37F3N4O4
Molecular Weight646.71 g/mol
Exact Mass646.28
IUPAC NameN-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-(trifluoromethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide
SMILESCCOc1ccc(C[C@@H](NC(=O)c2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C36H37F3N4O4/c1-2-47-29-17-14-25(15-18-29)21-32(42-33(44)27-11-7-4-8-12-27)35(46)43-31(20-24-9-5-3-6-10-24)34(45)41-23-26-13-16-28(22-40)30(19-26)36(37,38)39/h3-19,31-32H,2,20-23,40H2,1H3,(H,41,45)(H,42,44)(H,43,46)/t31-,32+/m0/s1
InChIKeyKEMDZFGHDRNLTH-AJQTZOPKSA-N
XLogP4.95
TPSA122.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.71
LogP ≤ 54.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-(trifluoromethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide?
The IUPAC name of N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-(trifluoromethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide (CID 71185671) is N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-(trifluoromethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-(trifluoromethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide?
The canonical SMILES for N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-(trifluoromethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide is CCOc1ccc(C[C@@H](NC(=O)c2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)c(C(F)(F)F)c2)cc1.
What is the InChIKey of N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-(trifluoromethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide?
The InChIKey is KEMDZFGHDRNLTH-AJQTZOPKSA-N. The full InChI is InChI=1S/C36H37F3N4O4/c1-2-47-29-17-14-25(15-18-29)21-32(42-33(44)27-11-7-4-8-12-27)35(46)43-31(20-24-9-5-3-6-10-24)34(45)41-23-26-13-16-28(22-40)30(19-26)36(37,38)39/h3-19,31-32H,2,20-23,40H2,1H3,(H,41,45)(H,42,44)(H,43,46)/t31-,32+/m0/s1.
What are the key properties of N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-(trifluoromethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide?
N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-(trifluoromethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide has a molecular weight of 646.71 g/mol, XLogP of 4.95, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-(trifluoromethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 71185671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).