N-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide

C34H40N4O5S — CID 146362665

About N-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide

N-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 146362665) has the molecular formula C34H40N4O5S and a molecular weight of 616.78 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide
• PubChem CID: 146362665
• Molecular Formula: C34H40N4O5S
• Molecular Weight: 616.78 g/mol
• Exact Mass: 616.27
• IUPAC Name: N-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide
• SMILES: O=C(NCc1ccccc1)C(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc2ccccc2s1
• InChI: InChI=1S/C34H40N4O5S/c39-30(34(43)36-21-23-12-5-2-6-13-23)26(19-25-15-9-17-35-31(25)40)37-32(41)27(18-22-10-3-1-4-11-22)38-33(42)29-20-24-14-7-8-16-28(24)44-29/h2,5-8,12-14,16,20,22,25-27H,1,3-4,9-11,15,17-19,21H2,(H,35,40)(H,36,43)(H,37,41)(H,38,42)/t25-,26-,27-/m0/s1
• InChIKey: RYXMLLXEJXLGFY-QKDODKLFSA-N
• XLogP: 4.26
• TPSA: 133.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.78
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide (CID 146362665) is N-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide is O=C(NCc1ccccc1)C(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc2ccccc2s1.

What is the InChIKey of N-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide?

The InChIKey is RYXMLLXEJXLGFY-QKDODKLFSA-N. The full InChI is InChI=1S/C34H40N4O5S/c39-30(34(43)36-21-23-12-5-2-6-13-23)26(19-25-15-9-17-35-31(25)40)37-32(41)27(18-22-10-3-1-4-11-22)38-33(42)29-20-24-14-7-8-16-28(24)44-29/h2,5-8,12-14,16,20,22,25-27H,1,3-4,9-11,15,17-19,21H2,(H,35,40)(H,36,43)(H,37,41)(H,38,42)/t25-,26-,27-/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide?

N-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 616.78 g/mol, XLogP of 4.26, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 146362665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).