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]-3-N-methylbenzene-1,3-dicarboxamide

C35H45N5O4 — CID 59297907

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]-3-N-methylbenzene-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]-3-N-methylbenzene-1,3-dicarboxamide (PubChem CID 59297907) has the molecular formula C35H45N5O4 and a molecular weight of 599.78 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]-3-N-methylbenzene-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]-3-N-methylbenzene-1,3-dicarboxamide
• PubChem CID: 59297907
• Molecular Formula: C35H45N5O4
• Molecular Weight: 599.78 g/mol
• Exact Mass: 599.35
• 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]-3-N-methylbenzene-1,3-dicarboxamide
• SMILES: CCNC(=O)[C@@H](NC(=O)[C@H](C)NC[C@H](Cc1ccccc1)NC(=O)c1cccc(C(=O)N(C)Cc2ccccc2)c1)C(C)C
• InChI: InChI=1S/C35H45N5O4/c1-6-36-34(43)31(24(2)3)39-32(41)25(4)37-22-30(20-26-14-9-7-10-15-26)38-33(42)28-18-13-19-29(21-28)35(44)40(5)23-27-16-11-8-12-17-27/h7-19,21,24-25,30-31,37H,6,20,22-23H2,1-5H3,(H,36,43)(H,38,42)(H,39,41)/t25-,30-,31-/m0/s1
• InChIKey: ZVNHASAAAJILDR-YYXXCONNSA-N
• XLogP: 3.55
• TPSA: 119.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.78
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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]-3-N-methylbenzene-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]-3-N-methylbenzene-1,3-dicarboxamide (CID 59297907) 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]-3-N-methylbenzene-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]-3-N-methylbenzene-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]-3-N-methylbenzene-1,3-dicarboxamide is CCNC(=O)[C@@H](NC(=O)[C@H](C)NC[C@H](Cc1ccccc1)NC(=O)c1cccc(C(=O)N(C)Cc2ccccc2)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]-3-N-methylbenzene-1,3-dicarboxamide?

The InChIKey is ZVNHASAAAJILDR-YYXXCONNSA-N. The full InChI is InChI=1S/C35H45N5O4/c1-6-36-34(43)31(24(2)3)39-32(41)25(4)37-22-30(20-26-14-9-7-10-15-26)38-33(42)28-18-13-19-29(21-28)35(44)40(5)23-27-16-11-8-12-17-27/h7-19,21,24-25,30-31,37H,6,20,22-23H2,1-5H3,(H,36,43)(H,38,42)(H,39,41)/t25-,30-,31-/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]-3-N-methylbenzene-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]-3-N-methylbenzene-1,3-dicarboxamide has a molecular weight of 599.78 g/mol, XLogP of 3.55, 15 rotatable bonds, 4 hydrogen bond donors, and 5 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]-3-N-methylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 59297907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).