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]-2,2-difluoro-1,3-benzodioxole-5-carboxamide

C33H38F2N4O7 — CID 164731007

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]-2,2-difluoro-1,3-benzodioxole-5-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]-2,2-difluoro-1,3-benzodioxole-5-carboxamide (PubChem CID 164731007) has the molecular formula C33H38F2N4O7 and a molecular weight of 640.68 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]-2,2-difluoro-1,3-benzodioxole-5-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]-2,2-difluoro-1,3-benzodioxole-5-carboxamide
• PubChem CID: 164731007
• Molecular Formula: C33H38F2N4O7
• Molecular Weight: 640.68 g/mol
• Exact Mass: 640.27
• 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]-2,2-difluoro-1,3-benzodioxole-5-carboxamide
• SMILES: O=C(NCc1ccccc1)C(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc2c(c1)OC(F)(F)O2
• InChI: InChI=1S/C33H38F2N4O7/c34-33(35)45-26-14-13-23(18-27(26)46-33)30(42)39-25(16-20-8-3-1-4-9-20)31(43)38-24(17-22-12-7-15-36-29(22)41)28(40)32(44)37-19-21-10-5-2-6-11-21/h2,5-6,10-11,13-14,18,20,22,24-25H,1,3-4,7-9,12,15-17,19H2,(H,36,41)(H,37,44)(H,38,43)(H,39,42)/t22-,24-,25-/m0/s1
• InChIKey: OJXDGGXKBKAQQQ-HVCNVCAESA-N
• XLogP: 3.36
• TPSA: 151.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.68
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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]-2,2-difluoro-1,3-benzodioxole-5-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]-2,2-difluoro-1,3-benzodioxole-5-carboxamide (CID 164731007) 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]-2,2-difluoro-1,3-benzodioxole-5-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]-2,2-difluoro-1,3-benzodioxole-5-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]-2,2-difluoro-1,3-benzodioxole-5-carboxamide is O=C(NCc1ccccc1)C(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc2c(c1)OC(F)(F)O2.

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]-2,2-difluoro-1,3-benzodioxole-5-carboxamide?

The InChIKey is OJXDGGXKBKAQQQ-HVCNVCAESA-N. The full InChI is InChI=1S/C33H38F2N4O7/c34-33(35)45-26-14-13-23(18-27(26)46-33)30(42)39-25(16-20-8-3-1-4-9-20)31(43)38-24(17-22-12-7-15-36-29(22)41)28(40)32(44)37-19-21-10-5-2-6-11-21/h2,5-6,10-11,13-14,18,20,22,24-25H,1,3-4,7-9,12,15-17,19H2,(H,36,41)(H,37,44)(H,38,43)(H,39,42)/t22-,24-,25-/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]-2,2-difluoro-1,3-benzodioxole-5-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]-2,2-difluoro-1,3-benzodioxole-5-carboxamide has a molecular weight of 640.68 g/mol, XLogP of 3.36, 12 rotatable bonds, 4 hydrogen bond donors, and 7 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]-2,2-difluoro-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 164731007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).