N-[(2,5-dichlorophenyl)methyl]-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

C29H30Cl2F4N4O6 — CID 166170078

IUPACN-[(2,5-dichlorophenyl)methyl]-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
SMILESCC(C)C[C@H](NC(=O)C(=O)NCc1cc(Cl)ccc1Cl)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C29H30Cl2F4N4O6/c1-13(2)7-21(39-29(44)28(43)37-11-15-8-16(30)3-4-17(15)31)27(42)38-20(9-14-5-6-36-26(14)41)22(40)12-45-25-23(34)18(32)10-19(33)24(25)35/h3-4,8,10,13-14,20-21H,5-7,9,11-12H2,1-2H3,(H,36,41)(H,37,43)(H,38,42)(H,39,44)/t14-,20-,21-/m0/s1
InChIKeyHACKNJIGKQFVBV-WVFSVQOHSA-N
MW677.48 g/mol
LogP3.36
Rot. Bonds13

About N-[(2,5-dichlorophenyl)methyl]-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-[(2,5-dichlorophenyl)methyl]-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 166170078) has the molecular formula C29H30Cl2F4N4O6 and a molecular weight of 677.48 g/mol. Its IUPAC name is N-[(2,5-dichlorophenyl)methyl]-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-[(2,5-dichlorophenyl)methyl]-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 CID166170078
Molecular FormulaC29H30Cl2F4N4O6
Molecular Weight677.48 g/mol
Exact Mass676.15
IUPAC NameN-[(2,5-dichlorophenyl)methyl]-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
SMILESCC(C)C[C@H](NC(=O)C(=O)NCc1cc(Cl)ccc1Cl)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C29H30Cl2F4N4O6/c1-13(2)7-21(39-29(44)28(43)37-11-15-8-16(30)3-4-17(15)31)27(42)38-20(9-14-5-6-36-26(14)41)22(40)12-45-25-23(34)18(32)10-19(33)24(25)35/h3-4,8,10,13-14,20-21H,5-7,9,11-12H2,1-2H3,(H,36,41)(H,37,43)(H,38,42)(H,39,44)/t14-,20-,21-/m0/s1
InChIKeyHACKNJIGKQFVBV-WVFSVQOHSA-N
XLogP3.36
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.48
LogP ≤ 53.36
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'}

Analyze N-[(2,5-dichlorophenyl)methyl]-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 with MolForge

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Related Compounds

N-(2-chlorophenyl)-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 166170299
N-(2,6-difluorophenyl)-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 166170094
N-[4-methyl-1-oxo-1-[[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]benzamide
CID 175537453
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
N'-[(2-fluorophenyl)methyl]-2-(2-methylpropyl)-N-[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]butanediamide
CID 175537365
4-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide
CID 163226822
4-methoxy-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]-1H-indole-2-carboxamide
CID 166170657
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
N'-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,4,6-trifluorophenoxy)butan-2-yl]amino]pentan-2-yl]oxamide
CID 167333796
N'-[(2,6-difluorophenyl)methyl]-2-(2-methylpropyl)-N-[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]butanediamide
CID 175537500
N-(2-chlorophenyl)-N'-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]propan-2-yl]oxamide
CID 166170714
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] 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 166170639

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dichlorophenyl)methyl]-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-[(2,5-dichlorophenyl)methyl]-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 166170078) is N-[(2,5-dichlorophenyl)methyl]-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-[(2,5-dichlorophenyl)methyl]-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-[(2,5-dichlorophenyl)methyl]-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 CC(C)C[C@H](NC(=O)C(=O)NCc1cc(Cl)ccc1Cl)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1c(F)c(F)cc(F)c1F.
What is the InChIKey of N-[(2,5-dichlorophenyl)methyl]-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 HACKNJIGKQFVBV-WVFSVQOHSA-N. The full InChI is InChI=1S/C29H30Cl2F4N4O6/c1-13(2)7-21(39-29(44)28(43)37-11-15-8-16(30)3-4-17(15)31)27(42)38-20(9-14-5-6-36-26(14)41)22(40)12-45-25-23(34)18(32)10-19(33)24(25)35/h3-4,8,10,13-14,20-21H,5-7,9,11-12H2,1-2H3,(H,36,41)(H,37,43)(H,38,42)(H,39,44)/t14-,20-,21-/m0/s1.
What are the key properties of N-[(2,5-dichlorophenyl)methyl]-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-[(2,5-dichlorophenyl)methyl]-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 677.48 g/mol, XLogP of 3.36, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dichlorophenyl)methyl]-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 166170078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).