1-N-[2-(3,5-dimethoxyphenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide

C37H49N5O6 — CID 59297692

IUPAC1-N-[2-(3,5-dimethoxyphenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide
SMILESCCNC(=O)[C@@H](NC(=O)[C@H](C)NC[C@H](Cc1ccccc1)NC(=O)c1cccc(C(=O)NCCc2cc(OC)cc(OC)c2)c1)C(C)C
InChIInChI=1S/C37H49N5O6/c1-7-38-37(46)33(24(2)3)42-34(43)25(4)40-23-30(18-26-12-9-8-10-13-26)41-36(45)29-15-11-14-28(21-29)35(44)39-17-16-27-19-31(47-5)22-32(20-27)48-6/h8-15,19-22,24-25,30,33,40H,7,16-18,23H2,1-6H3,(H,38,46)(H,39,44)(H,41,45)(H,42,43)/t25-,30-,33-/m0/s1
InChIKeyDLNWUALFVLXYEG-DYMXRVJRSA-N
MW659.83 g/mol
LogP3.27
Rot. Bonds18

About 1-N-[2-(3,5-dimethoxyphenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide

1-N-[2-(3,5-dimethoxyphenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide (PubChem CID 59297692) has the molecular formula C37H49N5O6 and a molecular weight of 659.83 g/mol. Its IUPAC name is 1-N-[2-(3,5-dimethoxyphenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[2-(3,5-dimethoxyphenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide
PubChem CID59297692
Molecular FormulaC37H49N5O6
Molecular Weight659.83 g/mol
Exact Mass659.37
IUPAC Name1-N-[2-(3,5-dimethoxyphenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide
SMILESCCNC(=O)[C@@H](NC(=O)[C@H](C)NC[C@H](Cc1ccccc1)NC(=O)c1cccc(C(=O)NCCc2cc(OC)cc(OC)c2)c1)C(C)C
InChIInChI=1S/C37H49N5O6/c1-7-38-37(46)33(24(2)3)42-34(43)25(4)40-23-30(18-26-12-9-8-10-13-26)41-36(45)29-15-11-14-28(21-29)35(44)39-17-16-27-19-31(47-5)22-32(20-27)48-6/h8-15,19-22,24-25,30,33,40H,7,16-18,23H2,1-6H3,(H,38,46)(H,39,44)(H,41,45)(H,42,43)/t25-,30-,33-/m0/s1
InChIKeyDLNWUALFVLXYEG-DYMXRVJRSA-N
XLogP3.27
TPSA146.89 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.83
LogP ≤ 53.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 1-N-[2-(3,5-dimethoxyphenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(3,5-dimethoxyphenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[2-(3,5-dimethoxyphenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide (CID 59297692) is 1-N-[2-(3,5-dimethoxyphenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[2-(3,5-dimethoxyphenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[2-(3,5-dimethoxyphenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide is CCNC(=O)[C@@H](NC(=O)[C@H](C)NC[C@H](Cc1ccccc1)NC(=O)c1cccc(C(=O)NCCc2cc(OC)cc(OC)c2)c1)C(C)C.
What is the InChIKey of 1-N-[2-(3,5-dimethoxyphenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide?
The InChIKey is DLNWUALFVLXYEG-DYMXRVJRSA-N. The full InChI is InChI=1S/C37H49N5O6/c1-7-38-37(46)33(24(2)3)42-34(43)25(4)40-23-30(18-26-12-9-8-10-13-26)41-36(45)29-15-11-14-28(21-29)35(44)39-17-16-27-19-31(47-5)22-32(20-27)48-6/h8-15,19-22,24-25,30,33,40H,7,16-18,23H2,1-6H3,(H,38,46)(H,39,44)(H,41,45)(H,42,43)/t25-,30-,33-/m0/s1.
What are the key properties of 1-N-[2-(3,5-dimethoxyphenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide?
1-N-[2-(3,5-dimethoxyphenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide has a molecular weight of 659.83 g/mol, XLogP of 3.27, 18 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(3,5-dimethoxyphenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 59297692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).