[1-(3-chlorophenyl)-1,1-difluoro-3-methylbutan-2-yl] N-[(2S)-1-[[(2S)-4-(ethylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C31H37ClF2N4O6 — CID 167455532

About [1-(3-chlorophenyl)-1,1-difluoro-3-methylbutan-2-yl] N-[(2S)-1-[[(2S)-4-(ethylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

[1-(3-chlorophenyl)-1,1-difluoro-3-methylbutan-2-yl] N-[(2S)-1-[[(2S)-4-(ethylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 167455532) has the molecular formula C31H37ClF2N4O6 and a molecular weight of 635.11 g/mol. Its IUPAC name is [1-(3-chlorophenyl)-1,1-difluoro-3-methylbutan-2-yl] N-[(2S)-1-[[(2S)-4-(ethylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: [1-(3-chlorophenyl)-1,1-difluoro-3-methylbutan-2-yl] N-[(2S)-1-[[(2S)-4-(ethylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 167455532
• Molecular Formula: C31H37ClF2N4O6
• Molecular Weight: 635.11 g/mol
• Exact Mass: 634.24
• IUPAC Name: [1-(3-chlorophenyl)-1,1-difluoro-3-methylbutan-2-yl] N-[(2S)-1-[[(2S)-4-(ethylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: CCNC(=O)C(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C(C)C)C(F)(F)c1cccc(Cl)c1
• InChI: InChI=1S/C31H37ClF2N4O6/c1-4-35-29(42)25(39)23(16-20-13-14-36-27(20)40)37-28(41)24(15-19-9-6-5-7-10-19)38-30(43)44-26(18(2)3)31(33,34)21-11-8-12-22(32)17-21/h5-12,17-18,20,23-24,26H,4,13-16H2,1-3H3,(H,35,42)(H,36,40)(H,37,41)(H,38,43)/t20-,23-,24-,26?/m0/s1
• InChIKey: IFIMEHOINFHPHO-DJGBUBHFSA-N
• XLogP: 3.51
• TPSA: 142.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.11
LogP ≤ 5	3.51
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 [1-(3-chlorophenyl)-1,1-difluoro-3-methylbutan-2-yl] N-[(2S)-1-[[(2S)-4-(ethylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of [1-(3-chlorophenyl)-1,1-difluoro-3-methylbutan-2-yl] N-[(2S)-1-[[(2S)-4-(ethylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 167455532) is [1-(3-chlorophenyl)-1,1-difluoro-3-methylbutan-2-yl] N-[(2S)-1-[[(2S)-4-(ethylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for [1-(3-chlorophenyl)-1,1-difluoro-3-methylbutan-2-yl] N-[(2S)-1-[[(2S)-4-(ethylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for [1-(3-chlorophenyl)-1,1-difluoro-3-methylbutan-2-yl] N-[(2S)-1-[[(2S)-4-(ethylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CCNC(=O)C(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C(C)C)C(F)(F)c1cccc(Cl)c1.

What is the InChIKey of [1-(3-chlorophenyl)-1,1-difluoro-3-methylbutan-2-yl] N-[(2S)-1-[[(2S)-4-(ethylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is IFIMEHOINFHPHO-DJGBUBHFSA-N. The full InChI is InChI=1S/C31H37ClF2N4O6/c1-4-35-29(42)25(39)23(16-20-13-14-36-27(20)40)37-28(41)24(15-19-9-6-5-7-10-19)38-30(43)44-26(18(2)3)31(33,34)21-11-8-12-22(32)17-21/h5-12,17-18,20,23-24,26H,4,13-16H2,1-3H3,(H,35,42)(H,36,40)(H,37,41)(H,38,43)/t20-,23-,24-,26?/m0/s1.

What are the key properties of [1-(3-chlorophenyl)-1,1-difluoro-3-methylbutan-2-yl] N-[(2S)-1-[[(2S)-4-(ethylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

[1-(3-chlorophenyl)-1,1-difluoro-3-methylbutan-2-yl] N-[(2S)-1-[[(2S)-4-(ethylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 635.11 g/mol, XLogP of 3.51, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(3-chlorophenyl)-1,1-difluoro-3-methylbutan-2-yl] N-[(2S)-1-[[(2S)-4-(ethylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 167455532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).