cyclopentylmethyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]carbamate

C27H35F4N3O6 — CID 166169811

About cyclopentylmethyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]carbamate

cyclopentylmethyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]carbamate (PubChem CID 166169811) has the molecular formula C27H35F4N3O6 and a molecular weight of 573.58 g/mol. Its IUPAC name is cyclopentylmethyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]carbamate.

Molecular Properties

• Compound Name: cyclopentylmethyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]carbamate
• PubChem CID: 166169811
• Molecular Formula: C27H35F4N3O6
• Molecular Weight: 573.58 g/mol
• Exact Mass: 573.25
• IUPAC Name: cyclopentylmethyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]carbamate
• SMILES: CC(C)C[C@H](NC(=O)OCC1CCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C27H35F4N3O6/c1-14(2)9-20(34-27(38)40-12-15-5-3-4-6-15)26(37)33-19(10-16-7-8-32-25(16)36)21(35)13-39-24-22(30)17(28)11-18(29)23(24)31/h11,14-16,19-20H,3-10,12-13H2,1-2H3,(H,32,36)(H,33,37)(H,34,38)/t16-,19-,20-/m0/s1
• InChIKey: WPEGLVTWZNYBAA-VDGAXYAQSA-N
• XLogP: 3.53
• TPSA: 122.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.58
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclopentylmethyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]carbamate?

The IUPAC name of cyclopentylmethyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]carbamate (CID 166169811) is cyclopentylmethyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]carbamate.

What is the SMILES notation for cyclopentylmethyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]carbamate?

The canonical SMILES for cyclopentylmethyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCC1CCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1c(F)c(F)cc(F)c1F.

What is the InChIKey of cyclopentylmethyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]carbamate?

The InChIKey is WPEGLVTWZNYBAA-VDGAXYAQSA-N. The full InChI is InChI=1S/C27H35F4N3O6/c1-14(2)9-20(34-27(38)40-12-15-5-3-4-6-15)26(37)33-19(10-16-7-8-32-25(16)36)21(35)13-39-24-22(30)17(28)11-18(29)23(24)31/h11,14-16,19-20H,3-10,12-13H2,1-2H3,(H,32,36)(H,33,37)(H,34,38)/t16-,19-,20-/m0/s1.

What are the key properties of cyclopentylmethyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]carbamate?

cyclopentylmethyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]carbamate has a molecular weight of 573.58 g/mol, XLogP of 3.53, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentylmethyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]carbamate is sourced from PubChem (CID 166169811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).