N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-(4-ethylanilino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-2,2,4-trimethylpentanamide

C34H54N6O6 — CID 156872351

About N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-(4-ethylanilino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-2,2,4-trimethylpentanamide

N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-(4-ethylanilino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-2,2,4-trimethylpentanamide (PubChem CID 156872351) has the molecular formula C34H54N6O6 and a molecular weight of 642.84 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-(4-ethylanilino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-2,2,4-trimethylpentanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-(4-ethylanilino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-2,2,4-trimethylpentanamide
• PubChem CID: 156872351
• Molecular Formula: C34H54N6O6
• Molecular Weight: 642.84 g/mol
• Exact Mass: 642.41
• IUPAC Name: N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-(4-ethylanilino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-2,2,4-trimethylpentanamide
• SMILES: CCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)C(C)(C)CC(C)(C)N2C(=O)CC(C)(C)CC2=O)C(C)C)cc1
• InChI: InChI=1S/C34H54N6O6/c1-10-22-13-15-23(16-14-22)37-28(43)24(12-11-17-36-31(35)46)38-29(44)27(21(2)3)39-30(45)33(6,7)20-34(8,9)40-25(41)18-32(4,5)19-26(40)42/h13-16,21,24,27H,10-12,17-20H2,1-9H3,(H,37,43)(H,38,44)(H,39,45)(H3,35,36,46)/t24-,27-/m0/s1
• InChIKey: JWZIEISGESNUJZ-IGKIAQTJSA-N
• XLogP: 3.63
• TPSA: 179.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.84
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-(4-ethylanilino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-2,2,4-trimethylpentanamide?

The IUPAC name of N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-(4-ethylanilino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-2,2,4-trimethylpentanamide (CID 156872351) is N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-(4-ethylanilino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-2,2,4-trimethylpentanamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-(4-ethylanilino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-2,2,4-trimethylpentanamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-(4-ethylanilino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-2,2,4-trimethylpentanamide is CCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)C(C)(C)CC(C)(C)N2C(=O)CC(C)(C)CC2=O)C(C)C)cc1.

What is the InChIKey of N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-(4-ethylanilino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-2,2,4-trimethylpentanamide?

The InChIKey is JWZIEISGESNUJZ-IGKIAQTJSA-N. The full InChI is InChI=1S/C34H54N6O6/c1-10-22-13-15-23(16-14-22)37-28(43)24(12-11-17-36-31(35)46)38-29(44)27(21(2)3)39-30(45)33(6,7)20-34(8,9)40-25(41)18-32(4,5)19-26(40)42/h13-16,21,24,27H,10-12,17-20H2,1-9H3,(H,37,43)(H,38,44)(H,39,45)(H3,35,36,46)/t24-,27-/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-(4-ethylanilino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-2,2,4-trimethylpentanamide?

N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-(4-ethylanilino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-2,2,4-trimethylpentanamide has a molecular weight of 642.84 g/mol, XLogP of 3.63, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-(4-ethylanilino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-2,2,4-trimethylpentanamide is sourced from PubChem (CID 156872351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).