tert-butyl N-[(2S)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]-3-pyridin-2-ylpropan-2-yl]carbamate

C27H30F4N4O6 — CID 166169824

About tert-butyl N-[(2S)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]-3-pyridin-2-ylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]-3-pyridin-2-ylpropan-2-yl]carbamate (PubChem CID 166169824) has the molecular formula C27H30F4N4O6 and a molecular weight of 582.55 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]-3-pyridin-2-ylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]-3-pyridin-2-ylpropan-2-yl]carbamate
• PubChem CID: 166169824
• Molecular Formula: C27H30F4N4O6
• Molecular Weight: 582.55 g/mol
• Exact Mass: 582.21
• IUPAC Name: tert-butyl N-[(2S)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]-3-pyridin-2-ylpropan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccccn1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C27H30F4N4O6/c1-27(2,3)41-26(39)35-19(11-15-6-4-5-8-32-15)25(38)34-18(10-14-7-9-33-24(14)37)20(36)13-40-23-21(30)16(28)12-17(29)22(23)31/h4-6,8,12,14,18-19H,7,9-11,13H2,1-3H3,(H,33,37)(H,34,38)(H,35,39)/t14-,18-,19-/m0/s1
• InChIKey: LBMUYYWESRBARZ-JVPBZIDWSA-N
• XLogP: 2.73
• TPSA: 135.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.55
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(2S)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]-3-pyridin-2-ylpropan-2-yl]carbamate (CID 166169824) is tert-butyl N-[(2S)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]-3-pyridin-2-ylpropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(2S)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]-3-pyridin-2-ylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccn1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1c(F)c(F)cc(F)c1F.

What is the InChIKey of tert-butyl N-[(2S)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]-3-pyridin-2-ylpropan-2-yl]carbamate?

The InChIKey is LBMUYYWESRBARZ-JVPBZIDWSA-N. The full InChI is InChI=1S/C27H30F4N4O6/c1-27(2,3)41-26(39)35-19(11-15-6-4-5-8-32-15)25(38)34-18(10-14-7-9-33-24(14)37)20(36)13-40-23-21(30)16(28)12-17(29)22(23)31/h4-6,8,12,14,18-19H,7,9-11,13H2,1-3H3,(H,33,37)(H,34,38)(H,35,39)/t14-,18-,19-/m0/s1.

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

tert-butyl N-[(2S)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]-3-pyridin-2-ylpropan-2-yl]carbamate has a molecular weight of 582.55 g/mol, XLogP of 2.73, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]-3-pyridin-2-ylpropan-2-yl]carbamate is sourced from PubChem (CID 166169824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).