3-N-benzyl-1-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-3-N-propan-2-ylbenzene-1,3-dicarboxamide

C39H54N6O6S — CID 59297668

About 3-N-benzyl-1-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-3-N-propan-2-ylbenzene-1,3-dicarboxamide

3-N-benzyl-1-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-3-N-propan-2-ylbenzene-1,3-dicarboxamide (PubChem CID 59297668) has the molecular formula C39H54N6O6S and a molecular weight of 734.96 g/mol. Its IUPAC name is 3-N-benzyl-1-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-3-N-propan-2-ylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-benzyl-1-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-3-N-propan-2-ylbenzene-1,3-dicarboxamide
• PubChem CID: 59297668
• Molecular Formula: C39H54N6O6S
• Molecular Weight: 734.96 g/mol
• Exact Mass: 734.38
• IUPAC Name: 3-N-benzyl-1-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-3-N-propan-2-ylbenzene-1,3-dicarboxamide
• SMILES: CCNC(=O)[C@@H](NC(=O)[C@H](C)NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N(Cc2ccccc2)C(C)C)cc(N(C)S(C)(=O)=O)c1)C(C)C
• InChI: InChI=1S/C39H54N6O6S/c1-9-40-38(48)35(26(2)3)43-36(46)28(6)41-24-33(20-29-16-12-10-13-17-29)42-37(47)31-21-32(23-34(22-31)44(7)52(8,50)51)39(49)45(27(4)5)25-30-18-14-11-15-19-30/h10-19,21-23,26-28,33,35,41H,9,20,24-25H2,1-8H3,(H,40,48)(H,42,47)(H,43,46)/t28-,33-,35-/m0/s1
• InChIKey: PJWRZWYNIDULML-KEMSXFRGSA-N
• XLogP: 3.73
• TPSA: 157.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	734.96
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-N-benzyl-1-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-3-N-propan-2-ylbenzene-1,3-dicarboxamide?

The IUPAC name of 3-N-benzyl-1-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-3-N-propan-2-ylbenzene-1,3-dicarboxamide (CID 59297668) is 3-N-benzyl-1-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-3-N-propan-2-ylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 3-N-benzyl-1-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-3-N-propan-2-ylbenzene-1,3-dicarboxamide?

The canonical SMILES for 3-N-benzyl-1-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-3-N-propan-2-ylbenzene-1,3-dicarboxamide is CCNC(=O)[C@@H](NC(=O)[C@H](C)NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N(Cc2ccccc2)C(C)C)cc(N(C)S(C)(=O)=O)c1)C(C)C.

What is the InChIKey of 3-N-benzyl-1-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-3-N-propan-2-ylbenzene-1,3-dicarboxamide?

The InChIKey is PJWRZWYNIDULML-KEMSXFRGSA-N. The full InChI is InChI=1S/C39H54N6O6S/c1-9-40-38(48)35(26(2)3)43-36(46)28(6)41-24-33(20-29-16-12-10-13-17-29)42-37(47)31-21-32(23-34(22-31)44(7)52(8,50)51)39(49)45(27(4)5)25-30-18-14-11-15-19-30/h10-19,21-23,26-28,33,35,41H,9,20,24-25H2,1-8H3,(H,40,48)(H,42,47)(H,43,46)/t28-,33-,35-/m0/s1.

What are the key properties of 3-N-benzyl-1-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-3-N-propan-2-ylbenzene-1,3-dicarboxamide?

3-N-benzyl-1-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-3-N-propan-2-ylbenzene-1,3-dicarboxamide has a molecular weight of 734.96 g/mol, XLogP of 3.73, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-benzyl-1-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-3-N-propan-2-ylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 59297668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).