5-(2-cyanothiophen-3-yl)-3-N-[1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]hex-4-yn-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide

C37H44N6O4S — CID 58024168

About 5-(2-cyanothiophen-3-yl)-3-N-[1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]hex-4-yn-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide

5-(2-cyanothiophen-3-yl)-3-N-[1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]hex-4-yn-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (PubChem CID 58024168) has the molecular formula C37H44N6O4S and a molecular weight of 668.86 g/mol. Its IUPAC name is 5-(2-cyanothiophen-3-yl)-3-N-[1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]hex-4-yn-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 5-(2-cyanothiophen-3-yl)-3-N-[1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]hex-4-yn-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
• PubChem CID: 58024168
• Molecular Formula: C37H44N6O4S
• Molecular Weight: 668.86 g/mol
• Exact Mass: 668.31
• IUPAC Name: 5-(2-cyanothiophen-3-yl)-3-N-[1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]hex-4-yn-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
• SMILES: CC#CCC(CN[C@@H](C)C(=O)N[C@H](C(=O)NCC)C(C)C)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(-c2ccsc2C#N)c1
• InChI: InChI=1S/C37H44N6O4S/c1-7-9-15-30(22-40-25(6)34(44)43-33(23(3)4)37(47)39-8-2)42-36(46)29-19-27(31-16-17-48-32(31)21-38)18-28(20-29)35(45)41-24(5)26-13-11-10-12-14-26/h10-14,16-20,23-25,30,33,40H,8,15,22H2,1-6H3,(H,39,47)(H,41,45)(H,42,46)(H,43,44)/t24-,25+,30?,33+/m1/s1
• InChIKey: ZXODGBQALTVSLW-AELURLPRSA-N
• XLogP: 4.54
• TPSA: 152.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.86
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2-cyanothiophen-3-yl)-3-N-[1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]hex-4-yn-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?

The IUPAC name of 5-(2-cyanothiophen-3-yl)-3-N-[1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]hex-4-yn-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (CID 58024168) is 5-(2-cyanothiophen-3-yl)-3-N-[1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]hex-4-yn-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 5-(2-cyanothiophen-3-yl)-3-N-[1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]hex-4-yn-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?

The canonical SMILES for 5-(2-cyanothiophen-3-yl)-3-N-[1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]hex-4-yn-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide is CC#CCC(CN[C@@H](C)C(=O)N[C@H](C(=O)NCC)C(C)C)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(-c2ccsc2C#N)c1.

What is the InChIKey of 5-(2-cyanothiophen-3-yl)-3-N-[1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]hex-4-yn-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?

The InChIKey is ZXODGBQALTVSLW-AELURLPRSA-N. The full InChI is InChI=1S/C37H44N6O4S/c1-7-9-15-30(22-40-25(6)34(44)43-33(23(3)4)37(47)39-8-2)42-36(46)29-19-27(31-16-17-48-32(31)21-38)18-28(20-29)35(45)41-24(5)26-13-11-10-12-14-26/h10-14,16-20,23-25,30,33,40H,8,15,22H2,1-6H3,(H,39,47)(H,41,45)(H,42,46)(H,43,44)/t24-,25+,30?,33+/m1/s1.

What are the key properties of 5-(2-cyanothiophen-3-yl)-3-N-[1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]hex-4-yn-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?

5-(2-cyanothiophen-3-yl)-3-N-[1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]hex-4-yn-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide has a molecular weight of 668.86 g/mol, XLogP of 4.54, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-cyanothiophen-3-yl)-3-N-[1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]hex-4-yn-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 58024168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).