1-[(2S)-4,4-dimethyl-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]-5-fluoroindole-2-carboxamide

C30H31F5N4O5 — CID 167333802

About 1-[(2S)-4,4-dimethyl-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]-5-fluoroindole-2-carboxamide

1-[(2S)-4,4-dimethyl-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]-5-fluoroindole-2-carboxamide (PubChem CID 167333802) has the molecular formula C30H31F5N4O5 and a molecular weight of 622.59 g/mol. Its IUPAC name is 1-[(2S)-4,4-dimethyl-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]-5-fluoroindole-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-4,4-dimethyl-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]-5-fluoroindole-2-carboxamide
• PubChem CID: 167333802
• Molecular Formula: C30H31F5N4O5
• Molecular Weight: 622.59 g/mol
• Exact Mass: 622.22
• IUPAC Name: 1-[(2S)-4,4-dimethyl-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]-5-fluoroindole-2-carboxamide
• SMILES: CC(C)(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1c(F)c(F)cc(F)c1F)n1c(C(N)=O)cc2cc(F)ccc21
• InChI: InChI=1S/C30H31F5N4O5/c1-30(2,3)12-22(39-20-5-4-16(31)8-15(20)10-21(39)27(36)41)29(43)38-19(9-14-6-7-37-28(14)42)23(40)13-44-26-24(34)17(32)11-18(33)25(26)35/h4-5,8,10-11,14,19,22H,6-7,9,12-13H2,1-3H3,(H2,36,41)(H,37,42)(H,38,43)/t14-,19-,22-/m0/s1
• InChIKey: NXFZIJLBNBUTBR-DVXDUOKCSA-N
• XLogP: 4.07
• TPSA: 132.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.59
LogP ≤ 5	4.07
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 1-[(2S)-4,4-dimethyl-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]-5-fluoroindole-2-carboxamide?

The IUPAC name of 1-[(2S)-4,4-dimethyl-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]-5-fluoroindole-2-carboxamide (CID 167333802) is 1-[(2S)-4,4-dimethyl-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]-5-fluoroindole-2-carboxamide.

What is the SMILES notation for 1-[(2S)-4,4-dimethyl-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]-5-fluoroindole-2-carboxamide?

The canonical SMILES for 1-[(2S)-4,4-dimethyl-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]-5-fluoroindole-2-carboxamide is CC(C)(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1c(F)c(F)cc(F)c1F)n1c(C(N)=O)cc2cc(F)ccc21.

What is the InChIKey of 1-[(2S)-4,4-dimethyl-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]-5-fluoroindole-2-carboxamide?

The InChIKey is NXFZIJLBNBUTBR-DVXDUOKCSA-N. The full InChI is InChI=1S/C30H31F5N4O5/c1-30(2,3)12-22(39-20-5-4-16(31)8-15(20)10-21(39)27(36)41)29(43)38-19(9-14-6-7-37-28(14)42)23(40)13-44-26-24(34)17(32)11-18(33)25(26)35/h4-5,8,10-11,14,19,22H,6-7,9,12-13H2,1-3H3,(H2,36,41)(H,37,42)(H,38,43)/t14-,19-,22-/m0/s1.

What are the key properties of 1-[(2S)-4,4-dimethyl-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]-5-fluoroindole-2-carboxamide?

1-[(2S)-4,4-dimethyl-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]-5-fluoroindole-2-carboxamide has a molecular weight of 622.59 g/mol, XLogP of 4.07, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-4,4-dimethyl-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]-5-fluoroindole-2-carboxamide is sourced from PubChem (CID 167333802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).