N-(2,3-dimethylphenyl)-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]oxamide

C30H34F4N4O6 — CID 166170003

IUPACN-(2,3-dimethylphenyl)-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]oxamide
SMILESCc1cccc(NC(=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)COc2c(F)c(F)cc(F)c2F)c1C
InChIInChI=1S/C30H34F4N4O6/c1-14(2)10-22(38-30(43)29(42)36-20-7-5-6-15(3)16(20)4)28(41)37-21(11-17-8-9-35-27(17)40)23(39)13-44-26-24(33)18(31)12-19(32)25(26)34/h5-7,12,14,17,21-22H,8-11,13H2,1-4H3,(H,35,40)(H,36,42)(H,37,41)(H,38,43)/t17-,21-,22-/m0/s1
InChIKeyHDVXTQCPSJBCSQ-HSQYWUDLSA-N
MW622.62 g/mol
LogP2.99
Rot. Bonds12

About N-(2,3-dimethylphenyl)-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]oxamide

N-(2,3-dimethylphenyl)-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]oxamide (PubChem CID 166170003) has the molecular formula C30H34F4N4O6 and a molecular weight of 622.62 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-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]oxamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-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]oxamide
PubChem CID166170003
Molecular FormulaC30H34F4N4O6
Molecular Weight622.62 g/mol
Exact Mass622.24
IUPAC NameN-(2,3-dimethylphenyl)-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]oxamide
SMILESCc1cccc(NC(=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)COc2c(F)c(F)cc(F)c2F)c1C
InChIInChI=1S/C30H34F4N4O6/c1-14(2)10-22(38-30(43)29(42)36-20-7-5-6-15(3)16(20)4)28(41)37-21(11-17-8-9-35-27(17)40)23(39)13-44-26-24(33)18(31)12-19(32)25(26)34/h5-7,12,14,17,21-22H,8-11,13H2,1-4H3,(H,35,40)(H,36,42)(H,37,41)(H,38,43)/t17-,21-,22-/m0/s1
InChIKeyHDVXTQCPSJBCSQ-HSQYWUDLSA-N
XLogP2.99
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.62
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-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]oxamide?
The IUPAC name of N-(2,3-dimethylphenyl)-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]oxamide (CID 166170003) is N-(2,3-dimethylphenyl)-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]oxamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-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]oxamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-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]oxamide is Cc1cccc(NC(=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)COc2c(F)c(F)cc(F)c2F)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-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]oxamide?
The InChIKey is HDVXTQCPSJBCSQ-HSQYWUDLSA-N. The full InChI is InChI=1S/C30H34F4N4O6/c1-14(2)10-22(38-30(43)29(42)36-20-7-5-6-15(3)16(20)4)28(41)37-21(11-17-8-9-35-27(17)40)23(39)13-44-26-24(33)18(31)12-19(32)25(26)34/h5-7,12,14,17,21-22H,8-11,13H2,1-4H3,(H,35,40)(H,36,42)(H,37,41)(H,38,43)/t17-,21-,22-/m0/s1.
What are the key properties of N-(2,3-dimethylphenyl)-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]oxamide?
N-(2,3-dimethylphenyl)-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]oxamide has a molecular weight of 622.62 g/mol, XLogP of 2.99, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-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]oxamide is sourced from PubChem (CID 166170003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).