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]-1-N-[1-(2-methylpyrazol-3-yl)ethyl]benzene-1,3-dicarboxamide

C33H45N7O4 — CID 59297641

About 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]-1-N-[1-(2-methylpyrazol-3-yl)ethyl]benzene-1,3-dicarboxamide

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]-1-N-[1-(2-methylpyrazol-3-yl)ethyl]benzene-1,3-dicarboxamide (PubChem CID 59297641) has the molecular formula C33H45N7O4 and a molecular weight of 603.77 g/mol. Its IUPAC name is 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]-1-N-[1-(2-methylpyrazol-3-yl)ethyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 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]-1-N-[1-(2-methylpyrazol-3-yl)ethyl]benzene-1,3-dicarboxamide
• PubChem CID: 59297641
• Molecular Formula: C33H45N7O4
• Molecular Weight: 603.77 g/mol
• Exact Mass: 603.35
• IUPAC Name: 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]-1-N-[1-(2-methylpyrazol-3-yl)ethyl]benzene-1,3-dicarboxamide
• SMILES: CCNC(=O)[C@@H](NC(=O)[C@H](C)NC[C@H](Cc1ccccc1)NC(=O)c1cccc(C(=O)NC(C)c2ccnn2C)c1)C(C)C
• InChI: InChI=1S/C33H45N7O4/c1-7-34-33(44)29(21(2)3)39-30(41)23(5)35-20-27(18-24-12-9-8-10-13-24)38-32(43)26-15-11-14-25(19-26)31(42)37-22(4)28-16-17-36-40(28)6/h8-17,19,21-23,27,29,35H,7,18,20H2,1-6H3,(H,34,44)(H,37,42)(H,38,43)(H,39,41)/t22?,23-,27-,29-/m0/s1
• InChIKey: IKXRLWNNXWEADP-SFJLQABCSA-N
• XLogP: 2.51
• TPSA: 146.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.77
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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]-1-N-[1-(2-methylpyrazol-3-yl)ethyl]benzene-1,3-dicarboxamide?

The IUPAC name of 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]-1-N-[1-(2-methylpyrazol-3-yl)ethyl]benzene-1,3-dicarboxamide (CID 59297641) is 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]-1-N-[1-(2-methylpyrazol-3-yl)ethyl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 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]-1-N-[1-(2-methylpyrazol-3-yl)ethyl]benzene-1,3-dicarboxamide?

The canonical SMILES for 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]-1-N-[1-(2-methylpyrazol-3-yl)ethyl]benzene-1,3-dicarboxamide is CCNC(=O)[C@@H](NC(=O)[C@H](C)NC[C@H](Cc1ccccc1)NC(=O)c1cccc(C(=O)NC(C)c2ccnn2C)c1)C(C)C.

What is the InChIKey of 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]-1-N-[1-(2-methylpyrazol-3-yl)ethyl]benzene-1,3-dicarboxamide?

The InChIKey is IKXRLWNNXWEADP-SFJLQABCSA-N. The full InChI is InChI=1S/C33H45N7O4/c1-7-34-33(44)29(21(2)3)39-30(41)23(5)35-20-27(18-24-12-9-8-10-13-24)38-32(43)26-15-11-14-25(19-26)31(42)37-22(4)28-16-17-36-40(28)6/h8-17,19,21-23,27,29,35H,7,18,20H2,1-6H3,(H,34,44)(H,37,42)(H,38,43)(H,39,41)/t22?,23-,27-,29-/m0/s1.

What are the key properties of 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]-1-N-[1-(2-methylpyrazol-3-yl)ethyl]benzene-1,3-dicarboxamide?

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]-1-N-[1-(2-methylpyrazol-3-yl)ethyl]benzene-1,3-dicarboxamide has a molecular weight of 603.77 g/mol, XLogP of 2.51, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-1-N-[1-(2-methylpyrazol-3-yl)ethyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 59297641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).