N-[(1S)-2-[4-[(2S,3R)-3-acetamido-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-1-cyclohexyl-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide

C31H44N6O5 — CID 155035349

About N-[(1S)-2-[4-[(2S,3R)-3-acetamido-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-1-cyclohexyl-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide

N-[(1S)-2-[4-[(2S,3R)-3-acetamido-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-1-cyclohexyl-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide (PubChem CID 155035349) has the molecular formula C31H44N6O5 and a molecular weight of 580.73 g/mol. Its IUPAC name is N-[(1S)-2-[4-[(2S,3R)-3-acetamido-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-1-cyclohexyl-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-[4-[(2S,3R)-3-acetamido-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-1-cyclohexyl-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide
• PubChem CID: 155035349
• Molecular Formula: C31H44N6O5
• Molecular Weight: 580.73 g/mol
• Exact Mass: 580.34
• IUPAC Name: N-[(1S)-2-[4-[(2S,3R)-3-acetamido-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-1-cyclohexyl-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide
• SMILES: CCc1nocc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(C)=O)C(=O)N2CCN(C)CC2)cc1)C1CCCCC1
• InChI: InChI=1S/C31H44N6O5/c1-5-26-25(19-42-35-26)29(39)34-28(23-9-7-6-8-10-23)30(40)33-24-13-11-22(12-14-24)20(2)27(32-21(3)38)31(41)37-17-15-36(4)16-18-37/h11-14,19-20,23,27-28H,5-10,15-18H2,1-4H3,(H,32,38)(H,33,40)(H,34,39)/t20-,27+,28-/m0/s1
• InChIKey: OZDRWGGRNBWJSZ-UASRBLEQSA-N
• XLogP: 2.94
• TPSA: 136.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.73
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[4-[(2S,3R)-3-acetamido-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-1-cyclohexyl-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide?

The IUPAC name of N-[(1S)-2-[4-[(2S,3R)-3-acetamido-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-1-cyclohexyl-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide (CID 155035349) is N-[(1S)-2-[4-[(2S,3R)-3-acetamido-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-1-cyclohexyl-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide.

What is the SMILES notation for N-[(1S)-2-[4-[(2S,3R)-3-acetamido-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-1-cyclohexyl-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide?

The canonical SMILES for N-[(1S)-2-[4-[(2S,3R)-3-acetamido-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-1-cyclohexyl-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide is CCc1nocc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(C)=O)C(=O)N2CCN(C)CC2)cc1)C1CCCCC1.

What is the InChIKey of N-[(1S)-2-[4-[(2S,3R)-3-acetamido-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-1-cyclohexyl-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide?

The InChIKey is OZDRWGGRNBWJSZ-UASRBLEQSA-N. The full InChI is InChI=1S/C31H44N6O5/c1-5-26-25(19-42-35-26)29(39)34-28(23-9-7-6-8-10-23)30(40)33-24-13-11-22(12-14-24)20(2)27(32-21(3)38)31(41)37-17-15-36(4)16-18-37/h11-14,19-20,23,27-28H,5-10,15-18H2,1-4H3,(H,32,38)(H,33,40)(H,34,39)/t20-,27+,28-/m0/s1.

What are the key properties of N-[(1S)-2-[4-[(2S,3R)-3-acetamido-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-1-cyclohexyl-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide?

N-[(1S)-2-[4-[(2S,3R)-3-acetamido-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-1-cyclohexyl-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide has a molecular weight of 580.73 g/mol, XLogP of 2.94, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-[4-[(2S,3R)-3-acetamido-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-1-cyclohexyl-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 155035349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).