1-N-[2-(2-chlorophenyl)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

C35H44ClN5O4 — CID 59298087

About 1-N-[2-(2-chlorophenyl)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-(2-chlorophenyl)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 59298087) has the molecular formula C35H44ClN5O4 and a molecular weight of 634.22 g/mol. Its IUPAC name is 1-N-[2-(2-chlorophenyl)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 Name: 1-N-[2-(2-chlorophenyl)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: 59298087
• Molecular Formula: C35H44ClN5O4
• Molecular Weight: 634.22 g/mol
• Exact Mass: 633.31
• IUPAC Name: 1-N-[2-(2-chlorophenyl)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
• SMILES: CCNC(=O)[C@@H](NC(=O)[C@H](C)NC[C@H](Cc1ccccc1)NC(=O)c1cccc(C(=O)NCCc2ccccc2Cl)c1)C(C)C
• InChI: InChI=1S/C35H44ClN5O4/c1-5-37-35(45)31(23(2)3)41-32(42)24(4)39-22-29(20-25-12-7-6-8-13-25)40-34(44)28-16-11-15-27(21-28)33(43)38-19-18-26-14-9-10-17-30(26)36/h6-17,21,23-24,29,31,39H,5,18-20,22H2,1-4H3,(H,37,45)(H,38,43)(H,40,44)(H,41,42)/t24-,29-,31-/m0/s1
• InChIKey: CLAYWWWPHMGOID-PPSCSQRBSA-N
• XLogP: 3.91
• TPSA: 128.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.22
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(2-chlorophenyl)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-(2-chlorophenyl)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 59298087) is 1-N-[2-(2-chlorophenyl)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-(2-chlorophenyl)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-(2-chlorophenyl)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)NCCc2ccccc2Cl)c1)C(C)C.

What is the InChIKey of 1-N-[2-(2-chlorophenyl)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 CLAYWWWPHMGOID-PPSCSQRBSA-N. The full InChI is InChI=1S/C35H44ClN5O4/c1-5-37-35(45)31(23(2)3)41-32(42)24(4)39-22-29(20-25-12-7-6-8-13-25)40-34(44)28-16-11-15-27(21-28)33(43)38-19-18-26-14-9-10-17-30(26)36/h6-17,21,23-24,29,31,39H,5,18-20,22H2,1-4H3,(H,37,45)(H,38,43)(H,40,44)(H,41,42)/t24-,29-,31-/m0/s1.

What are the key properties of 1-N-[2-(2-chlorophenyl)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-(2-chlorophenyl)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 634.22 g/mol, XLogP of 3.91, 16 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[2-(2-chlorophenyl)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 59298087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).