N-[(2S)-1-[[4-(tert-butylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide

C29H38F2N4O7 — CID 166684853

About N-[(2S)-1-[[4-(tert-butylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide

N-[(2S)-1-[[4-(tert-butylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide (PubChem CID 166684853) has the molecular formula C29H38F2N4O7 and a molecular weight of 592.64 g/mol. Its IUPAC name is N-[(2S)-1-[[4-(tert-butylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-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-[[4-(tert-butylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide
• PubChem CID: 166684853
• Molecular Formula: C29H38F2N4O7
• Molecular Weight: 592.64 g/mol
• Exact Mass: 592.27
• IUPAC Name: N-[(2S)-1-[[4-(tert-butylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide
• SMILES: CC(C)(C)NC(=O)C(=O)C(C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc2c(c1)OC(F)(F)O2
• InChI: InChI=1S/C29H38F2N4O7/c1-28(2,3)35-27(40)23(36)19(14-18-11-12-32-24(18)37)33-26(39)20(13-16-7-5-4-6-8-16)34-25(38)17-9-10-21-22(15-17)42-29(30,31)41-21/h9-10,15-16,18-20H,4-8,11-14H2,1-3H3,(H,32,37)(H,33,39)(H,34,38)(H,35,40)/t18-,19?,20-/m0/s1
• InChIKey: LKKGGJTXAZLMRZ-WMEOFMBSSA-N
• XLogP: 2.57
• TPSA: 151.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.64
LogP ≤ 5	2.57
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-[[4-(tert-butylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-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-[[4-(tert-butylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide (CID 166684853) is N-[(2S)-1-[[4-(tert-butylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-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-[[4-(tert-butylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-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-[[4-(tert-butylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide is CC(C)(C)NC(=O)C(=O)C(C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc2c(c1)OC(F)(F)O2.

What is the InChIKey of N-[(2S)-1-[[4-(tert-butylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide?

The InChIKey is LKKGGJTXAZLMRZ-WMEOFMBSSA-N. The full InChI is InChI=1S/C29H38F2N4O7/c1-28(2,3)35-27(40)23(36)19(14-18-11-12-32-24(18)37)33-26(39)20(13-16-7-5-4-6-8-16)34-25(38)17-9-10-21-22(15-17)42-29(30,31)41-21/h9-10,15-16,18-20H,4-8,11-14H2,1-3H3,(H,32,37)(H,33,39)(H,34,38)(H,35,40)/t18-,19?,20-/m0/s1.

What are the key properties of N-[(2S)-1-[[4-(tert-butylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide?

N-[(2S)-1-[[4-(tert-butylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-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 592.64 g/mol, XLogP of 2.57, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[4-(tert-butylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-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 166684853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).