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

C36H37F3N4O5 — CID 71185541

IUPACN-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-4-(trifluoromethoxy)benzamide
SMILESCCOc1ccc(C[C@@H](NC(=O)c2ccc(OC(F)(F)F)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)cc1
InChIInChI=1S/C36H37F3N4O5/c1-2-47-29-16-12-25(13-17-29)21-32(42-33(44)28-14-18-30(19-15-28)48-36(37,38)39)35(46)43-31(20-24-6-4-3-5-7-24)34(45)41-23-27-10-8-26(22-40)9-11-27/h3-19,31-32H,2,20-23,40H2,1H3,(H,41,45)(H,42,44)(H,43,46)/t31-,32+/m0/s1
InChIKeyDNNSVHAVKIOBSA-AJQTZOPKSA-N
MW662.71 g/mol
LogP4.83
Rot. Bonds15

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

N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-4-(trifluoromethoxy)benzamide (PubChem CID 71185541) has the molecular formula C36H37F3N4O5 and a molecular weight of 662.71 g/mol. Its IUPAC name is N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-4-(trifluoromethoxy)benzamide
PubChem CID71185541
Molecular FormulaC36H37F3N4O5
Molecular Weight662.71 g/mol
Exact Mass662.27
IUPAC NameN-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-4-(trifluoromethoxy)benzamide
SMILESCCOc1ccc(C[C@@H](NC(=O)c2ccc(OC(F)(F)F)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)cc1
InChIInChI=1S/C36H37F3N4O5/c1-2-47-29-16-12-25(13-17-29)21-32(42-33(44)28-14-18-30(19-15-28)48-36(37,38)39)35(46)43-31(20-24-6-4-3-5-7-24)34(45)41-23-27-10-8-26(22-40)9-11-27/h3-19,31-32H,2,20-23,40H2,1H3,(H,41,45)(H,42,44)(H,43,46)/t31-,32+/m0/s1
InChIKeyDNNSVHAVKIOBSA-AJQTZOPKSA-N
XLogP4.83
TPSA131.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.71
LogP ≤ 54.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-4-(trifluoromethoxy)benzamide (CID 71185541) is N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-4-(trifluoromethoxy)benzamide is CCOc1ccc(C[C@@H](NC(=O)c2ccc(OC(F)(F)F)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)cc1.
What is the InChIKey of N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-4-(trifluoromethoxy)benzamide?
The InChIKey is DNNSVHAVKIOBSA-AJQTZOPKSA-N. The full InChI is InChI=1S/C36H37F3N4O5/c1-2-47-29-16-12-25(13-17-29)21-32(42-33(44)28-14-18-30(19-15-28)48-36(37,38)39)35(46)43-31(20-24-6-4-3-5-7-24)34(45)41-23-27-10-8-26(22-40)9-11-27/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)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-4-(trifluoromethoxy)benzamide?
N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-4-(trifluoromethoxy)benzamide has a molecular weight of 662.71 g/mol, XLogP of 4.83, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 71185541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).