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

C36H40N4O4 — CID 71499478

IUPACN-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-methylphenyl]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)c2)cc1
InChIInChI=1S/C36H40N4O4/c1-3-44-31-18-15-27(16-19-31)22-33(39-34(41)29-12-8-5-9-13-29)36(43)40-32(21-26-10-6-4-7-11-26)35(42)38-24-28-14-17-30(23-37)25(2)20-28/h4-20,32-33H,3,21-24,37H2,1-2H3,(H,38,42)(H,39,41)(H,40,43)/t32-,33+/m0/s1
InChIKeyZSQXKFNZFSFYRJ-JHOUSYSJSA-N
MW592.74 g/mol
LogP4.24
Rot. Bonds14

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

N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-methylphenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide (PubChem CID 71499478) has the molecular formula C36H40N4O4 and a molecular weight of 592.74 g/mol. Its IUPAC name is N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-methylphenyl]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-methylphenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide
PubChem CID71499478
Molecular FormulaC36H40N4O4
Molecular Weight592.74 g/mol
Exact Mass592.30
IUPAC NameN-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-methylphenyl]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)c2)cc1
InChIInChI=1S/C36H40N4O4/c1-3-44-31-18-15-27(16-19-31)22-33(39-34(41)29-12-8-5-9-13-29)36(43)40-32(21-26-10-6-4-7-11-26)35(42)38-24-28-14-17-30(23-37)25(2)20-28/h4-20,32-33H,3,21-24,37H2,1-2H3,(H,38,42)(H,39,41)(H,40,43)/t32-,33+/m0/s1
InChIKeyZSQXKFNZFSFYRJ-JHOUSYSJSA-N
XLogP4.24
TPSA122.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.74
LogP ≤ 54.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-methylphenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-methylphenyl]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-methylphenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide (CID 71499478) is N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-methylphenyl]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-methylphenyl]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-methylphenyl]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)c2)cc1.
What is the InChIKey of N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-methylphenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide?
The InChIKey is ZSQXKFNZFSFYRJ-JHOUSYSJSA-N. The full InChI is InChI=1S/C36H40N4O4/c1-3-44-31-18-15-27(16-19-31)22-33(39-34(41)29-12-8-5-9-13-29)36(43)40-32(21-26-10-6-4-7-11-26)35(42)38-24-28-14-17-30(23-37)25(2)20-28/h4-20,32-33H,3,21-24,37H2,1-2H3,(H,38,42)(H,39,41)(H,40,43)/t32-,33+/m0/s1.
What are the key properties of N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-methylphenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide?
N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-methylphenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide has a molecular weight of 592.74 g/mol, XLogP of 4.24, 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-methylphenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 71499478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).