N-[(2S)-1-[[(2S)-4-(benzylamino)-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

C32H36F2N4O7 — CID 164731017

About N-[(2S)-1-[[(2S)-4-(benzylamino)-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-[[(2S)-4-(benzylamino)-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 164731017) has the molecular formula C32H36F2N4O7 and a molecular weight of 626.66 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-4-(benzylamino)-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-[[(2S)-4-(benzylamino)-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: 164731017
• Molecular Formula: C32H36F2N4O7
• Molecular Weight: 626.66 g/mol
• Exact Mass: 626.26
• IUPAC Name: N-[(2S)-1-[[(2S)-4-(benzylamino)-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: O=C(NCc1ccccc1)C(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc2c(c1)OC(F)(F)O2
• InChI: InChI=1S/C32H36F2N4O7/c33-32(34)44-25-12-11-21(17-26(25)45-32)29(41)38-24(15-19-7-3-1-4-8-19)30(42)37-23(16-22-13-14-35-28(22)40)27(39)31(43)36-18-20-9-5-2-6-10-20/h2,5-6,9-12,17,19,22-24H,1,3-4,7-8,13-16,18H2,(H,35,40)(H,36,43)(H,37,42)(H,38,41)/t22-,23-,24-/m0/s1
• InChIKey: XIMRDBSOUGRTMR-HJOGWXRNSA-N
• XLogP: 2.97
• TPSA: 151.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.66
LogP ≤ 5	2.97
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-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-[[(2S)-4-(benzylamino)-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 164731017) is N-[(2S)-1-[[(2S)-4-(benzylamino)-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-[[(2S)-4-(benzylamino)-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-[[(2S)-4-(benzylamino)-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 O=C(NCc1ccccc1)C(=O)[C@H](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-[[(2S)-4-(benzylamino)-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 XIMRDBSOUGRTMR-HJOGWXRNSA-N. The full InChI is InChI=1S/C32H36F2N4O7/c33-32(34)44-25-12-11-21(17-26(25)45-32)29(41)38-24(15-19-7-3-1-4-8-19)30(42)37-23(16-22-13-14-35-28(22)40)27(39)31(43)36-18-20-9-5-2-6-10-20/h2,5-6,9-12,17,19,22-24H,1,3-4,7-8,13-16,18H2,(H,35,40)(H,36,43)(H,37,42)(H,38,41)/t22-,23-,24-/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-4-(benzylamino)-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-[[(2S)-4-(benzylamino)-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 626.66 g/mol, XLogP of 2.97, 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-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 164731017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).